ethane;(2-methylphenyl)methanethiol

C10H16S — CID 142152334

IUPACethane;(2-methylphenyl)methanethiol
SMILESCC.Cc1ccccc1CS
InChIInChI=1S/C8H10S.C2H6/c1-7-4-2-3-5-8(7)6-9;1-2/h2-5,9H,6H2,1H3;1-2H3
InChIKeyXXBVWQVCNHWAJJ-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.45
Rot. Bonds1

About ethane;(2-methylphenyl)methanethiol

ethane;(2-methylphenyl)methanethiol (PubChem CID 142152334) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is ethane;(2-methylphenyl)methanethiol.

Molecular Properties

Compound Nameethane;(2-methylphenyl)methanethiol
PubChem CID142152334
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Nameethane;(2-methylphenyl)methanethiol
SMILESCC.Cc1ccccc1CS
InChIInChI=1S/C8H10S.C2H6/c1-7-4-2-3-5-8(7)6-9;1-2/h2-5,9H,6H2,1H3;1-2H3
InChIKeyXXBVWQVCNHWAJJ-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(2-methylphenyl)methanethiol?
The IUPAC name of ethane;(2-methylphenyl)methanethiol (CID 142152334) is ethane;(2-methylphenyl)methanethiol.
What is the SMILES notation for ethane;(2-methylphenyl)methanethiol?
The canonical SMILES for ethane;(2-methylphenyl)methanethiol is CC.Cc1ccccc1CS.
What is the InChIKey of ethane;(2-methylphenyl)methanethiol?
The InChIKey is XXBVWQVCNHWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.C2H6/c1-7-4-2-3-5-8(7)6-9;1-2/h2-5,9H,6H2,1H3;1-2H3.
What are the key properties of ethane;(2-methylphenyl)methanethiol?
ethane;(2-methylphenyl)methanethiol has a molecular weight of 168.30 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methylphenyl)methanethiol is sourced from PubChem (CID 142152334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).