1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene

C9H12S3 — CID 177473442

IUPAC1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene
SMILESCSCSc1cccc(SC)c1
InChIInChI=1S/C9H12S3/c1-10-7-12-9-5-3-4-8(6-9)11-2/h3-6H,7H2,1-2H3
InChIKeySMQUOATYOYRTDT-UHFFFAOYSA-N
MW216.40 g/mol
LogP3.82
Rot. Bonds4

About 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene

1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene (PubChem CID 177473442) has the molecular formula C9H12S3 and a molecular weight of 216.40 g/mol. Its IUPAC name is 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene
PubChem CID177473442
Molecular FormulaC9H12S3
Molecular Weight216.40 g/mol
Exact Mass216.01
IUPAC Name1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene
SMILESCSCSc1cccc(SC)c1
InChIInChI=1S/C9H12S3/c1-10-7-12-9-5-3-4-8(6-9)11-2/h3-6H,7H2,1-2H3
InChIKeySMQUOATYOYRTDT-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-methylsulfanylethylsulfanyl)benzene
CID 174193646
1-hydroxysulfanyl-3-methylsulfanylbenzene
CID 142318506
1-ethyl-3-methylsulfanylbenzene
CID 14944133
1-bromo-3-methylsulfanylbenzene
CID 2735627
1-benzyl-3-methylsulfanylbenzene
CID 54461240
bis(3-methylsulfanylphenol);zirconium
CID 174409712
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293427
(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
O-[(3-methylsulfanylphenyl)methyl]hydroxylamine
CID 117276756
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene?
The IUPAC name of 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene (CID 177473442) is 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene.
What is the SMILES notation for 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene?
The canonical SMILES for 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene is CSCSc1cccc(SC)c1.
What is the InChIKey of 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene?
The InChIKey is SMQUOATYOYRTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S3/c1-10-7-12-9-5-3-4-8(6-9)11-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene?
1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene has a molecular weight of 216.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene is sourced from PubChem (CID 177473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).