4-(benzenecarbonothioylsulfanyl)pentanoic acid

C12H14O2S2 — CID 150724433

IUPAC4-(benzenecarbonothioylsulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)SC(=S)c1ccccc1
InChIInChI=1S/C12H14O2S2/c1-9(7-8-11(13)14)16-12(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyJQNIWBGSVBWPRS-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.35
Rot. Bonds5

About 4-(benzenecarbonothioylsulfanyl)pentanoic acid

4-(benzenecarbonothioylsulfanyl)pentanoic acid (PubChem CID 150724433) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-(benzenecarbonothioylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-(benzenecarbonothioylsulfanyl)pentanoic acid
PubChem CID150724433
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name4-(benzenecarbonothioylsulfanyl)pentanoic acid
SMILESCC(CCC(=O)O)SC(=S)c1ccccc1
InChIInChI=1S/C12H14O2S2/c1-9(7-8-11(13)14)16-12(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyJQNIWBGSVBWPRS-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
benzoic acid;16-methylheptadecanoic acid
CID 70376477
bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
CID 58846464
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid
CID 141057679
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
S-(benzenecarbonothioyl) propanethioate
CID 155123934
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
1-cyanoethyl benzenecarbodithioate
CID 59751186
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676

Frequently Asked Questions

What is the IUPAC name of 4-(benzenecarbonothioylsulfanyl)pentanoic acid?
The IUPAC name of 4-(benzenecarbonothioylsulfanyl)pentanoic acid (CID 150724433) is 4-(benzenecarbonothioylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-(benzenecarbonothioylsulfanyl)pentanoic acid?
The canonical SMILES for 4-(benzenecarbonothioylsulfanyl)pentanoic acid is CC(CCC(=O)O)SC(=S)c1ccccc1.
What is the InChIKey of 4-(benzenecarbonothioylsulfanyl)pentanoic acid?
The InChIKey is JQNIWBGSVBWPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S2/c1-9(7-8-11(13)14)16-12(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14).
What are the key properties of 4-(benzenecarbonothioylsulfanyl)pentanoic acid?
4-(benzenecarbonothioylsulfanyl)pentanoic acid has a molecular weight of 254.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenecarbonothioylsulfanyl)pentanoic acid is sourced from PubChem (CID 150724433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).