2-chloro-2,2-bis(methylsulfanyl)acetonitrile

C4H6ClNS2 — CID 11041098

IUPAC2-chloro-2,2-bis(methylsulfanyl)acetonitrile
SMILESCSC(Cl)(C#N)SC
InChIInChI=1S/C4H6ClNS2/c1-7-4(5,3-6)8-2/h1-2H3
InChIKeyWYBBCKFMSXRAGW-UHFFFAOYSA-N
MW167.69 g/mol
LogP2.13
Rot. Bonds2

About 2-chloro-2,2-bis(methylsulfanyl)acetonitrile

2-chloro-2,2-bis(methylsulfanyl)acetonitrile (PubChem CID 11041098) has the molecular formula C4H6ClNS2 and a molecular weight of 167.69 g/mol. Its IUPAC name is 2-chloro-2,2-bis(methylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2,2-bis(methylsulfanyl)acetonitrile
PubChem CID11041098
Molecular FormulaC4H6ClNS2
Molecular Weight167.69 g/mol
Exact Mass166.96
IUPAC Name2-chloro-2,2-bis(methylsulfanyl)acetonitrile
SMILESCSC(Cl)(C#N)SC
InChIInChI=1S/C4H6ClNS2/c1-7-4(5,3-6)8-2/h1-2H3
InChIKeyWYBBCKFMSXRAGW-UHFFFAOYSA-N
XLogP2.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.69
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-bis(methylsulfanyl)acetonitrile?
The IUPAC name of 2-chloro-2,2-bis(methylsulfanyl)acetonitrile (CID 11041098) is 2-chloro-2,2-bis(methylsulfanyl)acetonitrile.
What is the SMILES notation for 2-chloro-2,2-bis(methylsulfanyl)acetonitrile?
The canonical SMILES for 2-chloro-2,2-bis(methylsulfanyl)acetonitrile is CSC(Cl)(C#N)SC.
What is the InChIKey of 2-chloro-2,2-bis(methylsulfanyl)acetonitrile?
The InChIKey is WYBBCKFMSXRAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClNS2/c1-7-4(5,3-6)8-2/h1-2H3.
What are the key properties of 2-chloro-2,2-bis(methylsulfanyl)acetonitrile?
2-chloro-2,2-bis(methylsulfanyl)acetonitrile has a molecular weight of 167.69 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-bis(methylsulfanyl)acetonitrile is sourced from PubChem (CID 11041098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).