2-(3-chloropropyl)thiolane-2-carbonitrile

C8H12ClNS — CID 83261504

IUPAC2-(3-chloropropyl)thiolane-2-carbonitrile
SMILESN#CC1(CCCCl)CCCS1
InChIInChI=1S/C8H12ClNS/c9-5-1-3-8(7-10)4-2-6-11-8/h1-6H2
InChIKeyNLKLBGHBMFLTMM-UHFFFAOYSA-N
MW189.71 g/mol
LogP2.79
Rot. Bonds3

About 2-(3-chloropropyl)thiolane-2-carbonitrile

2-(3-chloropropyl)thiolane-2-carbonitrile (PubChem CID 83261504) has the molecular formula C8H12ClNS and a molecular weight of 189.71 g/mol. Its IUPAC name is 2-(3-chloropropyl)thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-chloropropyl)thiolane-2-carbonitrile
PubChem CID83261504
Molecular FormulaC8H12ClNS
Molecular Weight189.71 g/mol
Exact Mass189.04
IUPAC Name2-(3-chloropropyl)thiolane-2-carbonitrile
SMILESN#CC1(CCCCl)CCCS1
InChIInChI=1S/C8H12ClNS/c9-5-1-3-8(7-10)4-2-6-11-8/h1-6H2
InChIKeyNLKLBGHBMFLTMM-UHFFFAOYSA-N
XLogP2.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)thiolane-2-carbonitrile?
The IUPAC name of 2-(3-chloropropyl)thiolane-2-carbonitrile (CID 83261504) is 2-(3-chloropropyl)thiolane-2-carbonitrile.
What is the SMILES notation for 2-(3-chloropropyl)thiolane-2-carbonitrile?
The canonical SMILES for 2-(3-chloropropyl)thiolane-2-carbonitrile is N#CC1(CCCCl)CCCS1.
What is the InChIKey of 2-(3-chloropropyl)thiolane-2-carbonitrile?
The InChIKey is NLKLBGHBMFLTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNS/c9-5-1-3-8(7-10)4-2-6-11-8/h1-6H2.
What are the key properties of 2-(3-chloropropyl)thiolane-2-carbonitrile?
2-(3-chloropropyl)thiolane-2-carbonitrile has a molecular weight of 189.71 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)thiolane-2-carbonitrile is sourced from PubChem (CID 83261504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).