2-(1,4-thiazepane-4-carbonyl)benzoic acid

C13H15NO3S — CID 61419510

IUPAC2-(1,4-thiazepane-4-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCCSCC1
InChIInChI=1S/C13H15NO3S/c15-12(14-6-3-8-18-9-7-14)10-4-1-2-5-11(10)13(16)17/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKeyFTJRVACNHDTEKD-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.96
Rot. Bonds2

About 2-(1,4-thiazepane-4-carbonyl)benzoic acid

2-(1,4-thiazepane-4-carbonyl)benzoic acid (PubChem CID 61419510) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(1,4-thiazepane-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(1,4-thiazepane-4-carbonyl)benzoic acid
PubChem CID61419510
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(1,4-thiazepane-4-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCCSCC1
InChIInChI=1S/C13H15NO3S/c15-12(14-6-3-8-18-9-7-14)10-4-1-2-5-11(10)13(16)17/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKeyFTJRVACNHDTEKD-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thiomorpholine-4-carbonyl)benzoic acid
CID 14298712
(2-pyrrolidin-1-ylphenyl)-thiomorpholin-4-ylmethanone
CID 168513754
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
(2-phenylphenyl)-thiomorpholin-4-ylmethanone
CID 47227510
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone
CID 79885102
thiomorpholin-4-yl-[2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 74234300
(4-bromophenyl)-[2-(thiomorpholine-4-carbonyl)phenyl]methanone
CID 55868160
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 75417387
(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 61423629
[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone
CID 62660209

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepane-4-carbonyl)benzoic acid?
The IUPAC name of 2-(1,4-thiazepane-4-carbonyl)benzoic acid (CID 61419510) is 2-(1,4-thiazepane-4-carbonyl)benzoic acid.
What is the SMILES notation for 2-(1,4-thiazepane-4-carbonyl)benzoic acid?
The canonical SMILES for 2-(1,4-thiazepane-4-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)N1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepane-4-carbonyl)benzoic acid?
The InChIKey is FTJRVACNHDTEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-12(14-6-3-8-18-9-7-14)10-4-1-2-5-11(10)13(16)17/h1-2,4-5H,3,6-9H2,(H,16,17).
What are the key properties of 2-(1,4-thiazepane-4-carbonyl)benzoic acid?
2-(1,4-thiazepane-4-carbonyl)benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepane-4-carbonyl)benzoic acid is sourced from PubChem (CID 61419510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).