tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride

C26H52BrCl2N3O12S3 — CID 161019257

IUPACtert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCS(=O)(=O)CC1.Cl.Cl.O=C(O)CN1CCS(=O)(=O)CC1.O=S1(=O)CCNCC1
InChIInChI=1S/C10H19NO4S.C6H11BrO2.C6H11NO4S.C4H9NO2S.2ClH/c1-10(2,3)15-9(12)8-11-4-6-16(13,14)7-5-11;1-6(2,3)9-5(8)4-7;8-6(9)5-7-1-3-12(10,11)4-2-7;6-8(7)3-1-5-2-4-8;;/h4-8H2,1-3H3;4H2,1-3H3;1-5H2,(H,8,9);5H,1-4H2;2*1H
InChIKeyMJXYZOJXGRKODY-UHFFFAOYSA-N
MW845.72 g/mol
LogP0.43
Rot. Bonds5

About tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride

tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride (PubChem CID 161019257) has the molecular formula C26H52BrCl2N3O12S3 and a molecular weight of 845.72 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride
PubChem CID161019257
Molecular FormulaC26H52BrCl2N3O12S3
Molecular Weight845.72 g/mol
Exact Mass843.13
IUPAC Nametert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCS(=O)(=O)CC1.Cl.Cl.O=C(O)CN1CCS(=O)(=O)CC1.O=S1(=O)CCNCC1
InChIInChI=1S/C10H19NO4S.C6H11BrO2.C6H11NO4S.C4H9NO2S.2ClH/c1-10(2,3)15-9(12)8-11-4-6-16(13,14)7-5-11;1-6(2,3)9-5(8)4-7;8-6(9)5-7-1-3-12(10,11)4-2-7;6-8(7)3-1-5-2-4-8;;/h4-8H2,1-3H3;4H2,1-3H3;1-5H2,(H,8,9);5H,1-4H2;2*1H
InChIKeyMJXYZOJXGRKODY-UHFFFAOYSA-N
XLogP0.43
TPSA210.83 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.72
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90246965
2-[4-(3-bromopropyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,4-dibromobutane;2,2,2-trifluoroacetaldehyde
CID 159952630
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
ethane;2-piperazin-1-ylacetic acid
CID 143723779
tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 70971706
2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118372049
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride?
The IUPAC name of tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride (CID 161019257) is tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride.
What is the SMILES notation for tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride?
The canonical SMILES for tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN1CCS(=O)(=O)CC1.Cl.Cl.O=C(O)CN1CCS(=O)(=O)CC1.O=S1(=O)CCNCC1.
What is the InChIKey of tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride?
The InChIKey is MJXYZOJXGRKODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S.C6H11BrO2.C6H11NO4S.C4H9NO2S.2ClH/c1-10(2,3)15-9(12)8-11-4-6-16(13,14)7-5-11;1-6(2,3)9-5(8)4-7;8-6(9)5-7-1-3-12(10,11)4-2-7;6-8(7)3-1-5-2-4-8;;/h4-8H2,1-3H3;4H2,1-3H3;1-5H2,(H,8,9);5H,1-4H2;2*1H.
What are the key properties of tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride?
tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride has a molecular weight of 845.72 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromoacetate;tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate;2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid;1,4-thiazinane 1,1-dioxide;dihydrochloride is sourced from PubChem (CID 161019257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).