2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol

C11H23NO2S2 — CID 102887575

IUPAC2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol
SMILESCCCC(CS)CN1CCS(=O)(=O)CC1C
InChIInChI=1S/C11H23NO2S2/c1-3-4-11(8-15)7-12-5-6-16(13,14)9-10(12)2/h10-11,15H,3-9H2,1-2H3
InChIKeyILJOVOBPGYXAQP-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.45
Rot. Bonds5

About 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol

2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol (PubChem CID 102887575) has the molecular formula C11H23NO2S2 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol
PubChem CID102887575
Molecular FormulaC11H23NO2S2
Molecular Weight265.44 g/mol
Exact Mass265.12
IUPAC Name2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol
SMILESCCCC(CS)CN1CCS(=O)(=O)CC1C
InChIInChI=1S/C11H23NO2S2/c1-3-4-11(8-15)7-12-5-6-16(13,14)9-10(12)2/h10-11,15H,3-9H2,1-2H3
InChIKeyILJOVOBPGYXAQP-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 103878593
3-methyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-2-amine
CID 102884252
ethyl 2-(methylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886224
(3R)-4-[(3S)-3-fluorobutyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 129348667
N-tert-butyl-2-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentan-1-amine
CID 102886565
3,3,3-trifluoro-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]propan-1-amine
CID 103366490
4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899
1-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropan-1-amine
CID 102884145
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-propylpentan-1-amine
CID 102886877
N-tert-butyl-2-ethyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 102886502
3-methyl-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
CID 103684411
2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol
CID 114086771

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol?
The IUPAC name of 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol (CID 102887575) is 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol.
What is the SMILES notation for 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol?
The canonical SMILES for 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol is CCCC(CS)CN1CCS(=O)(=O)CC1C.
What is the InChIKey of 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol?
The InChIKey is ILJOVOBPGYXAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S2/c1-3-4-11(8-15)7-12-5-6-16(13,14)9-10(12)2/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol?
2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol has a molecular weight of 265.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentane-1-thiol is sourced from PubChem (CID 102887575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).