2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile

C8H13NS — CID 129199098

IUPAC2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile
SMILESC[C@H]1CSCC1(C)CC#N
InChIInChI=1S/C8H13NS/c1-7-5-10-6-8(7,2)3-4-9/h7H,3,5-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyOFHPBIBWQDBOIB-JAMMHHFISA-N
MW155.27 g/mol
LogP2.29
Rot. Bonds1

About 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile

2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile (PubChem CID 129199098) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile
PubChem CID129199098
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile
SMILESC[C@H]1CSCC1(C)CC#N
InChIInChI=1S/C8H13NS/c1-7-5-10-6-8(7,2)3-4-9/h7H,3,5-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyOFHPBIBWQDBOIB-JAMMHHFISA-N
XLogP2.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile?
The IUPAC name of 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile (CID 129199098) is 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile?
The canonical SMILES for 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile is C[C@H]1CSCC1(C)CC#N.
What is the InChIKey of 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile?
The InChIKey is OFHPBIBWQDBOIB-JAMMHHFISA-N. The full InChI is InChI=1S/C8H13NS/c1-7-5-10-6-8(7,2)3-4-9/h7H,3,5-6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile?
2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile has a molecular weight of 155.27 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3,4-dimethylthiolan-3-yl]acetonitrile is sourced from PubChem (CID 129199098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).