3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid

C15H21NO4S — CID 69361127

IUPAC3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(N2CC=CCCS2(O)O)c1
InChIInChI=1S/C15H21NO4S/c1-2-6-12-9-13(15(17)18)11-14(10-12)16-7-4-3-5-8-21(16,19)20/h3-4,9-11,19-20H,2,5-8H2,1H3,(H,17,18)
InChIKeyRKMBKLGCZAZBDY-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.77
Rot. Bonds4

About 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid

3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid (PubChem CID 69361127) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid.

Molecular Properties

Compound Name3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid
PubChem CID69361127
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(N2CC=CCCS2(O)O)c1
InChIInChI=1S/C15H21NO4S/c1-2-6-12-9-13(15(17)18)11-14(10-12)16-7-4-3-5-8-21(16,19)20/h3-4,9-11,19-20H,2,5-8H2,1H3,(H,17,18)
InChIKeyRKMBKLGCZAZBDY-UHFFFAOYSA-N
XLogP3.77
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid?
The IUPAC name of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid (CID 69361127) is 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid.
What is the SMILES notation for 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid?
The canonical SMILES for 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid is CCCc1cc(C(=O)O)cc(N2CC=CCCS2(O)O)c1.
What is the InChIKey of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid?
The InChIKey is RKMBKLGCZAZBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-6-12-9-13(15(17)18)11-14(10-12)16-7-4-3-5-8-21(16,19)20/h3-4,9-11,19-20H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid?
3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxy-6,7-dihydro-3H-thiazepin-2-yl)-5-propylbenzoic acid is sourced from PubChem (CID 69361127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).