2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid

C16H21NO3S — CID 2561826

IUPAC2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCC1CCCCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKeyKDNJMNUPXYQVBQ-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 2561826) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID2561826
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCC1CCCCC1
InChIInChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKeyKDNJMNUPXYQVBQ-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 2561826) is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NCC1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is KDNJMNUPXYQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 2561826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).