2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol

C12H16S3 — CID 174452250

IUPAC2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol
SMILESCc1cccc(C2(CCS)SCCS2)c1
InChIInChI=1S/C12H16S3/c1-10-3-2-4-11(9-10)12(5-6-13)14-7-8-15-12/h2-4,9,13H,5-8H2,1H3
InChIKeyKGIJROWBSDBNHZ-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.95
Rot. Bonds3

About 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol

2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol (PubChem CID 174452250) has the molecular formula C12H16S3 and a molecular weight of 256.46 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol
PubChem CID174452250
Molecular FormulaC12H16S3
Molecular Weight256.46 g/mol
Exact Mass256.04
IUPAC Name2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol
SMILESCc1cccc(C2(CCS)SCCS2)c1
InChIInChI=1S/C12H16S3/c1-10-3-2-4-11(9-10)12(5-6-13)14-7-8-15-12/h2-4,9,13H,5-8H2,1H3
InChIKeyKGIJROWBSDBNHZ-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol?
The IUPAC name of 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol (CID 174452250) is 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol.
What is the SMILES notation for 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol?
The canonical SMILES for 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol is Cc1cccc(C2(CCS)SCCS2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol?
The InChIKey is KGIJROWBSDBNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S3/c1-10-3-2-4-11(9-10)12(5-6-13)14-7-8-15-12/h2-4,9,13H,5-8H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol?
2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol has a molecular weight of 256.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-1,3-dithiolan-2-yl]ethanethiol is sourced from PubChem (CID 174452250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).