6-(4-methylphenyl)hexanethioic S-acid

C13H18OS — CID 177221439

IUPAC6-(4-methylphenyl)hexanethioic S-acid
SMILESCc1ccc(CCCCCC(=O)S)cc1
InChIInChI=1S/C13H18OS/c1-11-7-9-12(10-8-11)5-3-2-4-6-13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKeyNGPSWSLDUSXIHM-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.55
Rot. Bonds6

About 6-(4-methylphenyl)hexanethioic S-acid

6-(4-methylphenyl)hexanethioic S-acid (PubChem CID 177221439) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 6-(4-methylphenyl)hexanethioic S-acid.

Molecular Properties

Compound Name6-(4-methylphenyl)hexanethioic S-acid
PubChem CID177221439
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name6-(4-methylphenyl)hexanethioic S-acid
SMILESCc1ccc(CCCCCC(=O)S)cc1
InChIInChI=1S/C13H18OS/c1-11-7-9-12(10-8-11)5-3-2-4-6-13(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKeyNGPSWSLDUSXIHM-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

10-(4-methylphenyl)decanoic acid
CID 54262490
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
1-(4-methylphenyl)dodecan-3-one
CID 105086419
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
1-methyl-4-octylbenzene
CID 11052746
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
N-(2-amino-2-oxoethyl)-5-(4-methylphenyl)pentanamide
CID 56784821
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127
4-pyridin-4-ylbutanethioic S-acid
CID 87873315

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)hexanethioic S-acid?
The IUPAC name of 6-(4-methylphenyl)hexanethioic S-acid (CID 177221439) is 6-(4-methylphenyl)hexanethioic S-acid.
What is the SMILES notation for 6-(4-methylphenyl)hexanethioic S-acid?
The canonical SMILES for 6-(4-methylphenyl)hexanethioic S-acid is Cc1ccc(CCCCCC(=O)S)cc1.
What is the InChIKey of 6-(4-methylphenyl)hexanethioic S-acid?
The InChIKey is NGPSWSLDUSXIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-11-7-9-12(10-8-11)5-3-2-4-6-13(14)15/h7-10H,2-6H2,1H3,(H,14,15).
What are the key properties of 6-(4-methylphenyl)hexanethioic S-acid?
6-(4-methylphenyl)hexanethioic S-acid has a molecular weight of 222.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)hexanethioic S-acid is sourced from PubChem (CID 177221439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).