azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide

C7H18BrNO2S — CID 173206443

IUPACazane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
SMILESBr.COC(=O)C(C)(C)CCS.N
InChIInChI=1S/C7H14O2S.BrH.H3N/c1-7(2,4-5-10)6(8)9-3;;/h10H,4-5H2,1-3H3;1H;1H3
InChIKeyVTIWBNZEUQVGIE-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.25
Rot. Bonds3

About azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide

azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide (PubChem CID 173206443) has the molecular formula C7H18BrNO2S and a molecular weight of 260.20 g/mol. Its IUPAC name is azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide.

Molecular Properties

Compound Nameazane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
PubChem CID173206443
Molecular FormulaC7H18BrNO2S
Molecular Weight260.20 g/mol
Exact Mass259.02
IUPAC Nameazane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
SMILESBr.COC(=O)C(C)(C)CCS.N
InChIInChI=1S/C7H14O2S.BrH.H3N/c1-7(2,4-5-10)6(8)9-3;;/h10H,4-5H2,1-3H3;1H;1H3
InChIKeyVTIWBNZEUQVGIE-UHFFFAOYSA-N
XLogP2.25
TPSA61.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
methane;methyl 2,2-dimethylbutanoate
CID 161256043
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
CID 171590206
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911

Frequently Asked Questions

What is the IUPAC name of azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide?
The IUPAC name of azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide (CID 173206443) is azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide.
What is the SMILES notation for azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide?
The canonical SMILES for azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide is Br.COC(=O)C(C)(C)CCS.N.
What is the InChIKey of azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide?
The InChIKey is VTIWBNZEUQVGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S.BrH.H3N/c1-7(2,4-5-10)6(8)9-3;;/h10H,4-5H2,1-3H3;1H;1H3.
What are the key properties of azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide?
azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide has a molecular weight of 260.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide is sourced from PubChem (CID 173206443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).