(3-methoxyphenyl)methanethiol

C8H10OS — CID 10749403

IUPAC(3-methoxyphenyl)methanethiol
SMILESCOc1cccc(CS)c1
InChIInChI=1S/C8H10OS/c1-9-8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3
InChIKeyDUHBAVSWWIYBDM-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.12
Rot. Bonds2

About (3-methoxyphenyl)methanethiol

(3-methoxyphenyl)methanethiol (PubChem CID 10749403) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is (3-methoxyphenyl)methanethiol.

Molecular Properties

Compound Name(3-methoxyphenyl)methanethiol
PubChem CID10749403
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name(3-methoxyphenyl)methanethiol
SMILESCOc1cccc(CS)c1
InChIInChI=1S/C8H10OS/c1-9-8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3
InChIKeyDUHBAVSWWIYBDM-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.12
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

(3-ethoxyphenyl)methanethiol
CID 79885244
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-methoxy-3-propylbenzene
CID 14270128
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
CID 87640434
CID 87640434
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
(3-methoxyphenyl)methyl thiohypochlorite
CID 153381003
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methanethiol?
The IUPAC name of (3-methoxyphenyl)methanethiol (CID 10749403) is (3-methoxyphenyl)methanethiol.
What is the SMILES notation for (3-methoxyphenyl)methanethiol?
The canonical SMILES for (3-methoxyphenyl)methanethiol is COc1cccc(CS)c1.
What is the InChIKey of (3-methoxyphenyl)methanethiol?
The InChIKey is DUHBAVSWWIYBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-9-8-4-2-3-7(5-8)6-10/h2-5,10H,6H2,1H3.
What are the key properties of (3-methoxyphenyl)methanethiol?
(3-methoxyphenyl)methanethiol has a molecular weight of 154.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methanethiol is sourced from PubChem (CID 10749403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).