1-(2-chloro-1-fluoroethenyl)sulfanylbutane

C6H10ClFS — CID 71388066

IUPAC1-(2-chloro-1-fluoroethenyl)sulfanylbutane
SMILESCCCCSC(F)=CCl
InChIInChI=1S/C6H10ClFS/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3
InChIKeyTXBKJNHCFPWMTL-UHFFFAOYSA-N
MW168.66 g/mol
LogP3.53
Rot. Bonds4

About 1-(2-chloro-1-fluoroethenyl)sulfanylbutane

1-(2-chloro-1-fluoroethenyl)sulfanylbutane (PubChem CID 71388066) has the molecular formula C6H10ClFS and a molecular weight of 168.66 g/mol. Its IUPAC name is 1-(2-chloro-1-fluoroethenyl)sulfanylbutane.

Molecular Properties

Compound Name1-(2-chloro-1-fluoroethenyl)sulfanylbutane
PubChem CID71388066
Molecular FormulaC6H10ClFS
Molecular Weight168.66 g/mol
Exact Mass168.02
IUPAC Name1-(2-chloro-1-fluoroethenyl)sulfanylbutane
SMILESCCCCSC(F)=CCl
InChIInChI=1S/C6H10ClFS/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3
InChIKeyTXBKJNHCFPWMTL-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.66
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1-fluoroethenyl)sulfanylbutane?
The IUPAC name of 1-(2-chloro-1-fluoroethenyl)sulfanylbutane (CID 71388066) is 1-(2-chloro-1-fluoroethenyl)sulfanylbutane.
What is the SMILES notation for 1-(2-chloro-1-fluoroethenyl)sulfanylbutane?
The canonical SMILES for 1-(2-chloro-1-fluoroethenyl)sulfanylbutane is CCCCSC(F)=CCl.
What is the InChIKey of 1-(2-chloro-1-fluoroethenyl)sulfanylbutane?
The InChIKey is TXBKJNHCFPWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClFS/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3.
What are the key properties of 1-(2-chloro-1-fluoroethenyl)sulfanylbutane?
1-(2-chloro-1-fluoroethenyl)sulfanylbutane has a molecular weight of 168.66 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1-fluoroethenyl)sulfanylbutane is sourced from PubChem (CID 71388066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).