(5-chloro-2-methoxyphenyl)methanethiol

C8H9ClOS — CID 43646694

IUPAC(5-chloro-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(Cl)cc1CS
InChIInChI=1S/C8H9ClOS/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,11H,5H2,1H3
InChIKeyKPNKSENUKPATQH-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.78
Rot. Bonds2

About (5-chloro-2-methoxyphenyl)methanethiol

(5-chloro-2-methoxyphenyl)methanethiol (PubChem CID 43646694) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methanethiol.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methanethiol
PubChem CID43646694
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name(5-chloro-2-methoxyphenyl)methanethiol
SMILESCOc1ccc(Cl)cc1CS
InChIInChI=1S/C8H9ClOS/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,11H,5H2,1H3
InChIKeyKPNKSENUKPATQH-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.78
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-chloro-2-methoxyphenyl)methanethiol?
The IUPAC name of (5-chloro-2-methoxyphenyl)methanethiol (CID 43646694) is (5-chloro-2-methoxyphenyl)methanethiol.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methanethiol?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methanethiol is COc1ccc(Cl)cc1CS.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methanethiol?
The InChIKey is KPNKSENUKPATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,11H,5H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)methanethiol?
(5-chloro-2-methoxyphenyl)methanethiol has a molecular weight of 188.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methanethiol is sourced from PubChem (CID 43646694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).