2-(2,2-dimethylpropylsulfonyl)ethanethiol

C7H16O2S2 — CID 167134415

IUPAC2-(2,2-dimethylpropylsulfonyl)ethanethiol
SMILESCC(C)(C)CS(=O)(=O)CCS
InChIInChI=1S/C7H16O2S2/c1-7(2,3)6-11(8,9)5-4-10/h10H,4-6H2,1-3H3
InChIKeyZQLXEQPCNUMSRT-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.38
Rot. Bonds3

About 2-(2,2-dimethylpropylsulfonyl)ethanethiol

2-(2,2-dimethylpropylsulfonyl)ethanethiol (PubChem CID 167134415) has the molecular formula C7H16O2S2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfonyl)ethanethiol.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfonyl)ethanethiol
PubChem CID167134415
Molecular FormulaC7H16O2S2
Molecular Weight196.34 g/mol
Exact Mass196.06
IUPAC Name2-(2,2-dimethylpropylsulfonyl)ethanethiol
SMILESCC(C)(C)CS(=O)(=O)CCS
InChIInChI=1S/C7H16O2S2/c1-7(2,3)6-11(8,9)5-4-10/h10H,4-6H2,1-3H3
InChIKeyZQLXEQPCNUMSRT-UHFFFAOYSA-N
XLogP1.38
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.38
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-(2,2-dimethylpropylsulfonyl)ethanethiol?
The IUPAC name of 2-(2,2-dimethylpropylsulfonyl)ethanethiol (CID 167134415) is 2-(2,2-dimethylpropylsulfonyl)ethanethiol.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfonyl)ethanethiol?
The canonical SMILES for 2-(2,2-dimethylpropylsulfonyl)ethanethiol is CC(C)(C)CS(=O)(=O)CCS.
What is the InChIKey of 2-(2,2-dimethylpropylsulfonyl)ethanethiol?
The InChIKey is ZQLXEQPCNUMSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S2/c1-7(2,3)6-11(8,9)5-4-10/h10H,4-6H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropylsulfonyl)ethanethiol?
2-(2,2-dimethylpropylsulfonyl)ethanethiol has a molecular weight of 196.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfonyl)ethanethiol is sourced from PubChem (CID 167134415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).