(5-benzyl-2-methoxyphenyl)methanethiol

C15H16OS — CID 170413203

IUPAC(5-benzyl-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(Cc2ccccc2)cc1CS
InChIInChI=1S/C15H16OS/c1-16-15-8-7-13(10-14(15)11-17)9-12-5-3-2-4-6-12/h2-8,10,17H,9,11H2,1H3
InChIKeyMJHXNMSNKFHWDT-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.72
Rot. Bonds4

About (5-benzyl-2-methoxyphenyl)methanethiol

(5-benzyl-2-methoxyphenyl)methanethiol (PubChem CID 170413203) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is (5-benzyl-2-methoxyphenyl)methanethiol.

Molecular Properties

Compound Name(5-benzyl-2-methoxyphenyl)methanethiol
PubChem CID170413203
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name(5-benzyl-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(Cc2ccccc2)cc1CS
InChIInChI=1S/C15H16OS/c1-16-15-8-7-13(10-14(15)11-17)9-12-5-3-2-4-6-12/h2-8,10,17H,9,11H2,1H3
InChIKeyMJHXNMSNKFHWDT-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-2-methoxyphenyl)methanethiol?
The IUPAC name of (5-benzyl-2-methoxyphenyl)methanethiol (CID 170413203) is (5-benzyl-2-methoxyphenyl)methanethiol.
What is the SMILES notation for (5-benzyl-2-methoxyphenyl)methanethiol?
The canonical SMILES for (5-benzyl-2-methoxyphenyl)methanethiol is COc1ccc(Cc2ccccc2)cc1CS.
What is the InChIKey of (5-benzyl-2-methoxyphenyl)methanethiol?
The InChIKey is MJHXNMSNKFHWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-16-15-8-7-13(10-14(15)11-17)9-12-5-3-2-4-6-12/h2-8,10,17H,9,11H2,1H3.
What are the key properties of (5-benzyl-2-methoxyphenyl)methanethiol?
(5-benzyl-2-methoxyphenyl)methanethiol has a molecular weight of 244.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-2-methoxyphenyl)methanethiol is sourced from PubChem (CID 170413203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).