4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid

C16H21NO3S — CID 43242305

IUPAC4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C16H21NO3S/c18-15(17-10-4-2-1-3-5-11-17)12-21-14-8-6-13(7-9-14)16(19)20/h6-9H,1-5,10-12H2,(H,19,20)
InChIKeyNVDKLSTXKKTLPF-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.27
Rot. Bonds4

About 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid

4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 43242305) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID43242305
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C16H21NO3S/c18-15(17-10-4-2-1-3-5-11-17)12-21-14-8-6-13(7-9-14)16(19)20/h6-9H,1-5,10-12H2,(H,19,20)
InChIKeyNVDKLSTXKKTLPF-UHFFFAOYSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 113371968
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
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2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 164556788

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid (CID 43242305) is 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid is O=C(O)c1ccc(SCC(=O)N2CCCCCCC2)cc1.
What is the InChIKey of 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is NVDKLSTXKKTLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-10-4-2-1-3-5-11-17)12-21-14-8-6-13(7-9-14)16(19)20/h6-9H,1-5,10-12H2,(H,19,20).
What are the key properties of 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43242305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).