3-(4-methylsulfanylphenyl)butane-1-thiol

C11H16S2 — CID 83935928

IUPAC3-(4-methylsulfanylphenyl)butane-1-thiol
SMILESCSc1ccc(C(C)CCS)cc1
InChIInChI=1S/C11H16S2/c1-9(7-8-12)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyACGZHNDOWXQHDV-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.83
Rot. Bonds4

About 3-(4-methylsulfanylphenyl)butane-1-thiol

3-(4-methylsulfanylphenyl)butane-1-thiol (PubChem CID 83935928) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)butane-1-thiol.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)butane-1-thiol
PubChem CID83935928
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name3-(4-methylsulfanylphenyl)butane-1-thiol
SMILESCSc1ccc(C(C)CCS)cc1
InChIInChI=1S/C11H16S2/c1-9(7-8-12)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyACGZHNDOWXQHDV-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
3-methyl-4-(4-methylsulfanylphenyl)pentan-1-amine
CID 83935932
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
5-methyl-1-(4-methylsulfanylphenyl)hexan-1-amine
CID 105028980
(4-methylsulfanylphenyl)methanethiol
CID 14625012
2-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 54176621
1-methylsulfanyl-4-[(E,2S)-5-phenylpent-4-en-2-yl]benzene
CID 135060945
[4-methyl-1-(4-methylsulfanylphenyl)pentyl]hydrazine
CID 105294254
4-[1-(4-methylsulfanylphenyl)propan-2-yl]pyridine
CID 170194633

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)butane-1-thiol?
The IUPAC name of 3-(4-methylsulfanylphenyl)butane-1-thiol (CID 83935928) is 3-(4-methylsulfanylphenyl)butane-1-thiol.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)butane-1-thiol?
The canonical SMILES for 3-(4-methylsulfanylphenyl)butane-1-thiol is CSc1ccc(C(C)CCS)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)butane-1-thiol?
The InChIKey is ACGZHNDOWXQHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-9(7-8-12)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 3-(4-methylsulfanylphenyl)butane-1-thiol?
3-(4-methylsulfanylphenyl)butane-1-thiol has a molecular weight of 212.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)butane-1-thiol is sourced from PubChem (CID 83935928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).