(3-ethoxyphenyl)methanethiol

C9H12OS — CID 79885244

IUPAC(3-ethoxyphenyl)methanethiol
SMILESCCOc1cccc(CS)c1
InChIInChI=1S/C9H12OS/c1-2-10-9-5-3-4-8(6-9)7-11/h3-6,11H,2,7H2,1H3
InChIKeyVFKCPNGPLLYNDH-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.52
Rot. Bonds3

About (3-ethoxyphenyl)methanethiol

(3-ethoxyphenyl)methanethiol (PubChem CID 79885244) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (3-ethoxyphenyl)methanethiol.

Molecular Properties

Compound Name(3-ethoxyphenyl)methanethiol
PubChem CID79885244
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(3-ethoxyphenyl)methanethiol
SMILESCCOc1cccc(CS)c1
InChIInChI=1S/C9H12OS/c1-2-10-9-5-3-4-8(6-9)7-11/h3-6,11H,2,7H2,1H3
InChIKeyVFKCPNGPLLYNDH-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.52
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-methoxyphenyl)methanethiol
CID 10749403
(3-ethoxyphenyl)methyl-trimethylazanium
CID 23274216
1-ethoxy-3-(2-ethoxyethyl)benzene
CID 11644076
N-ethoxy-1-(3-ethoxyphenyl)methanamine
CID 82709882
(2S)-4-(3-ethoxyphenyl)butan-2-amine
CID 94920485
1-but-3-ynyl-3-ethoxybenzene
CID 164663959
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
3-(3-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865322
(2R)-4-(3-ethoxyphenyl)butan-2-ol
CID 94920388
1-(3-ethoxyphenyl)-N-methylpropan-2-amine
CID 547093

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyphenyl)methanethiol?
The IUPAC name of (3-ethoxyphenyl)methanethiol (CID 79885244) is (3-ethoxyphenyl)methanethiol.
What is the SMILES notation for (3-ethoxyphenyl)methanethiol?
The canonical SMILES for (3-ethoxyphenyl)methanethiol is CCOc1cccc(CS)c1.
What is the InChIKey of (3-ethoxyphenyl)methanethiol?
The InChIKey is VFKCPNGPLLYNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-10-9-5-3-4-8(6-9)7-11/h3-6,11H,2,7H2,1H3.
What are the key properties of (3-ethoxyphenyl)methanethiol?
(3-ethoxyphenyl)methanethiol has a molecular weight of 168.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyphenyl)methanethiol is sourced from PubChem (CID 79885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).