3-chloro-2-methylsulfanylprop-1-ene

C4H7ClS — CID 578838

IUPAC3-chloro-2-methylsulfanylprop-1-ene
SMILESC=C(CCl)SC
InChIInChI=1S/C4H7ClS/c1-4(3-5)6-2/h1,3H2,2H3
InChIKeyPOZLPWYAYMOWCS-UHFFFAOYSA-N
MW122.62 g/mol
LogP2.10
Rot. Bonds2

About 3-chloro-2-methylsulfanylprop-1-ene

3-chloro-2-methylsulfanylprop-1-ene (PubChem CID 578838) has the molecular formula C4H7ClS and a molecular weight of 122.62 g/mol. Its IUPAC name is 3-chloro-2-methylsulfanylprop-1-ene.

Molecular Properties

Compound Name3-chloro-2-methylsulfanylprop-1-ene
PubChem CID578838
Molecular FormulaC4H7ClS
Molecular Weight122.62 g/mol
Exact Mass122.00
IUPAC Name3-chloro-2-methylsulfanylprop-1-ene
SMILESC=C(CCl)SC
InChIInChI=1S/C4H7ClS/c1-4(3-5)6-2/h1,3H2,2H3
InChIKeyPOZLPWYAYMOWCS-UHFFFAOYSA-N
XLogP2.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylsulfanylprop-1-ene?
The IUPAC name of 3-chloro-2-methylsulfanylprop-1-ene (CID 578838) is 3-chloro-2-methylsulfanylprop-1-ene.
What is the SMILES notation for 3-chloro-2-methylsulfanylprop-1-ene?
The canonical SMILES for 3-chloro-2-methylsulfanylprop-1-ene is C=C(CCl)SC.
What is the InChIKey of 3-chloro-2-methylsulfanylprop-1-ene?
The InChIKey is POZLPWYAYMOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS/c1-4(3-5)6-2/h1,3H2,2H3.
What are the key properties of 3-chloro-2-methylsulfanylprop-1-ene?
3-chloro-2-methylsulfanylprop-1-ene has a molecular weight of 122.62 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylsulfanylprop-1-ene is sourced from PubChem (CID 578838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).