3-(chloromethylsulfanyl)prop-1-ene

C4H7ClS — CID 13046268

IUPAC3-(chloromethylsulfanyl)prop-1-ene
SMILESC=CCSCCl
InChIInChI=1S/C4H7ClS/c1-2-3-6-4-5/h2H,1,3-4H2
InChIKeyXAKHMXAZBAGPKG-UHFFFAOYSA-N
MW122.62 g/mol
LogP2.10
Rot. Bonds3

About 3-(chloromethylsulfanyl)prop-1-ene

3-(chloromethylsulfanyl)prop-1-ene (PubChem CID 13046268) has the molecular formula C4H7ClS and a molecular weight of 122.62 g/mol. Its IUPAC name is 3-(chloromethylsulfanyl)prop-1-ene.

Molecular Properties

Compound Name3-(chloromethylsulfanyl)prop-1-ene
PubChem CID13046268
Molecular FormulaC4H7ClS
Molecular Weight122.62 g/mol
Exact Mass122.00
IUPAC Name3-(chloromethylsulfanyl)prop-1-ene
SMILESC=CCSCCl
InChIInChI=1S/C4H7ClS/c1-2-3-6-4-5/h2H,1,3-4H2
InChIKeyXAKHMXAZBAGPKG-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.62
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylsulfanyl)prop-1-ene?
The IUPAC name of 3-(chloromethylsulfanyl)prop-1-ene (CID 13046268) is 3-(chloromethylsulfanyl)prop-1-ene.
What is the SMILES notation for 3-(chloromethylsulfanyl)prop-1-ene?
The canonical SMILES for 3-(chloromethylsulfanyl)prop-1-ene is C=CCSCCl.
What is the InChIKey of 3-(chloromethylsulfanyl)prop-1-ene?
The InChIKey is XAKHMXAZBAGPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS/c1-2-3-6-4-5/h2H,1,3-4H2.
What are the key properties of 3-(chloromethylsulfanyl)prop-1-ene?
3-(chloromethylsulfanyl)prop-1-ene has a molecular weight of 122.62 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfanyl)prop-1-ene is sourced from PubChem (CID 13046268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).