1-[2-(sulfanylmethyl)phenyl]ethanethiol

C9H12S2 — CID 15633261

IUPAC1-[2-(sulfanylmethyl)phenyl]ethanethiol
SMILESCC(S)c1ccccc1CS
InChIInChI=1S/C9H12S2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,7,10-11H,6H2,1H3
InChIKeyJVVKEOZLOMAVFP-UHFFFAOYSA-N
MW184.33 g/mol
LogP3.11
Rot. Bonds2

About 1-[2-(sulfanylmethyl)phenyl]ethanethiol

1-[2-(sulfanylmethyl)phenyl]ethanethiol (PubChem CID 15633261) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is 1-[2-(sulfanylmethyl)phenyl]ethanethiol.

Molecular Properties

Compound Name1-[2-(sulfanylmethyl)phenyl]ethanethiol
PubChem CID15633261
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name1-[2-(sulfanylmethyl)phenyl]ethanethiol
SMILESCC(S)c1ccccc1CS
InChIInChI=1S/C9H12S2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,7,10-11H,6H2,1H3
InChIKeyJVVKEOZLOMAVFP-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)ethanethiol
CID 43124084
(1R)-1-(2-iodophenyl)ethanethiol
CID 87431963
(1S)-1-(2-methoxyphenyl)ethanethiol
CID 28974918
1-(2,3-diaminophenyl)ethanethiol
CID 141372942
ethane;(2-methylphenyl)methanethiol
CID 142152334
1-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]benzene
CID 15068594
1-[2-(2-methylphenyl)phenyl]ethanethiol
CID 173178186
1-(2-ethenylphenyl)ethanethiol
CID 22186241
CID 173166794
CID 173166794
(2-propan-2-ylphenyl)methanamine
CID 15040708
ethane;(2-propylphenyl)methanethiol
CID 142320785
1,2-di(propan-2-yl)benzene;1-sulfanylethanol
CID 174932639

Frequently Asked Questions

What is the IUPAC name of 1-[2-(sulfanylmethyl)phenyl]ethanethiol?
The IUPAC name of 1-[2-(sulfanylmethyl)phenyl]ethanethiol (CID 15633261) is 1-[2-(sulfanylmethyl)phenyl]ethanethiol.
What is the SMILES notation for 1-[2-(sulfanylmethyl)phenyl]ethanethiol?
The canonical SMILES for 1-[2-(sulfanylmethyl)phenyl]ethanethiol is CC(S)c1ccccc1CS.
What is the InChIKey of 1-[2-(sulfanylmethyl)phenyl]ethanethiol?
The InChIKey is JVVKEOZLOMAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,7,10-11H,6H2,1H3.
What are the key properties of 1-[2-(sulfanylmethyl)phenyl]ethanethiol?
1-[2-(sulfanylmethyl)phenyl]ethanethiol has a molecular weight of 184.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(sulfanylmethyl)phenyl]ethanethiol is sourced from PubChem (CID 15633261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).