2-(2-chloroethyl)thiolane-2-carbonitrile

C7H10ClNS — CID 83261711

IUPAC2-(2-chloroethyl)thiolane-2-carbonitrile
SMILESN#CC1(CCCl)CCCS1
InChIInChI=1S/C7H10ClNS/c8-4-3-7(6-9)2-1-5-10-7/h1-5H2
InChIKeyFIOJQQGRXJQUIM-UHFFFAOYSA-N
MW175.68 g/mol
LogP2.40
Rot. Bonds2

About 2-(2-chloroethyl)thiolane-2-carbonitrile

2-(2-chloroethyl)thiolane-2-carbonitrile (PubChem CID 83261711) has the molecular formula C7H10ClNS and a molecular weight of 175.68 g/mol. Its IUPAC name is 2-(2-chloroethyl)thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)thiolane-2-carbonitrile
PubChem CID83261711
Molecular FormulaC7H10ClNS
Molecular Weight175.68 g/mol
Exact Mass175.02
IUPAC Name2-(2-chloroethyl)thiolane-2-carbonitrile
SMILESN#CC1(CCCl)CCCS1
InChIInChI=1S/C7H10ClNS/c8-4-3-7(6-9)2-1-5-10-7/h1-5H2
InChIKeyFIOJQQGRXJQUIM-UHFFFAOYSA-N
XLogP2.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.68
LogP ≤ 52.40
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-(2-chloroethyl)thiolane-2-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)thiolane-2-carbonitrile (CID 83261711) is 2-(2-chloroethyl)thiolane-2-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)thiolane-2-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)thiolane-2-carbonitrile is N#CC1(CCCl)CCCS1.
What is the InChIKey of 2-(2-chloroethyl)thiolane-2-carbonitrile?
The InChIKey is FIOJQQGRXJQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNS/c8-4-3-7(6-9)2-1-5-10-7/h1-5H2.
What are the key properties of 2-(2-chloroethyl)thiolane-2-carbonitrile?
2-(2-chloroethyl)thiolane-2-carbonitrile has a molecular weight of 175.68 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)thiolane-2-carbonitrile is sourced from PubChem (CID 83261711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).