4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid

C13H16O2S3 — CID 88949765

IUPAC4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid
SMILESCCCCSC(=S)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O2S3/c1-2-3-8-17-13(16)18-9-10-4-6-11(7-5-10)12(14)15/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyMAFVXXJPLLXRLC-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.44
Rot. Bonds6

About 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid

4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid (PubChem CID 88949765) has the molecular formula C13H16O2S3 and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid
PubChem CID88949765
Molecular FormulaC13H16O2S3
Molecular Weight300.47 g/mol
Exact Mass300.03
IUPAC Name4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid
SMILESCCCCSC(=S)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O2S3/c1-2-3-8-17-13(16)18-9-10-4-6-11(7-5-10)12(14)15/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyMAFVXXJPLLXRLC-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Terephthalic Acid
CID 7489
P-Toluic Acid
CID 7470
Salirasib
CID 5469318
4-Ethylbenzoic Acid
CID 12086
4-Isobutylbenzoic acid
CID 38111
(o-Carboxyphenylthio)acetic acid
CID 8660
p-Octylbenzoic acid
CID 19147
4-Pentylbenzoic acid
CID 33479
4-Butylbenzoic acid
CID 88631
Benzoic acid, 4-heptyl-
CID 170036
4-Vinylbenzoic acid
CID 14098
2-(Methylthio)benzoic acid
CID 19498

Frequently Asked Questions

What is the IUPAC name of 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid (CID 88949765) is 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid is CCCCSC(=S)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid?
The InChIKey is MAFVXXJPLLXRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S3/c1-2-3-8-17-13(16)18-9-10-4-6-11(7-5-10)12(14)15/h4-7H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid?
4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid has a molecular weight of 300.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylsulfanylcarbothioylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 88949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).