1-chloro-3-prop-2-enylsulfanylprop-1-ene

C6H9ClS — CID 75790753

IUPAC1-chloro-3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=CCl
InChIInChI=1S/C6H9ClS/c1-2-5-8-6-3-4-7/h2-4H,1,5-6H2
InChIKeyKSMBQUQOFUYXFQ-UHFFFAOYSA-N
MW148.66 g/mol
LogP2.66
Rot. Bonds4

About 1-chloro-3-prop-2-enylsulfanylprop-1-ene

1-chloro-3-prop-2-enylsulfanylprop-1-ene (PubChem CID 75790753) has the molecular formula C6H9ClS and a molecular weight of 148.66 g/mol. Its IUPAC name is 1-chloro-3-prop-2-enylsulfanylprop-1-ene.

Molecular Properties

Compound Name1-chloro-3-prop-2-enylsulfanylprop-1-ene
PubChem CID75790753
Molecular FormulaC6H9ClS
Molecular Weight148.66 g/mol
Exact Mass148.01
IUPAC Name1-chloro-3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=CCl
InChIInChI=1S/C6H9ClS/c1-2-5-8-6-3-4-7/h2-4H,1,5-6H2
InChIKeyKSMBQUQOFUYXFQ-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.66
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Sulfide, allyl 2-chloroethyl
CID 87944
3-((Chloromethyl)sulfanyl)prop-1-ene
CID 13046268
Chloropropenyl sulfide
CID 126722717
Lewisite mixture with Sulfur Mustard
CID 44151229
2,5-Dichloro-2,5-dihydrothiophene
CID 25021520
1-Chloro-3-[(3-chloroprop-2-EN-1-YL)sulfanyl]prop-1-ene
CID 71356509
2-Chloro-3-(prop-1-en-3-ylsulfanyl)prop-1-ene
CID 129746284
2-Chloro-3-(2'-chloroethylsulfanyl)prop-1-ene
CID 129747265
2-Chloro-3-(1-chloroprop-1-en-3-ylsulfanyl)-prop-1-ene
CID 129747376
1,10-Dichloro-4,7-dithiadeca-1,9-diene
CID 129750210
1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane
CID 134986020
1,3-Bis[(3-chloroallyl)sulfanyl]propane
CID 156598313

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-prop-2-enylsulfanylprop-1-ene?
The IUPAC name of 1-chloro-3-prop-2-enylsulfanylprop-1-ene (CID 75790753) is 1-chloro-3-prop-2-enylsulfanylprop-1-ene.
What is the SMILES notation for 1-chloro-3-prop-2-enylsulfanylprop-1-ene?
The canonical SMILES for 1-chloro-3-prop-2-enylsulfanylprop-1-ene is C=CCSCC=CCl.
What is the InChIKey of 1-chloro-3-prop-2-enylsulfanylprop-1-ene?
The InChIKey is KSMBQUQOFUYXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClS/c1-2-5-8-6-3-4-7/h2-4H,1,5-6H2.
What are the key properties of 1-chloro-3-prop-2-enylsulfanylprop-1-ene?
1-chloro-3-prop-2-enylsulfanylprop-1-ene has a molecular weight of 148.66 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-prop-2-enylsulfanylprop-1-ene is sourced from PubChem (CID 75790753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).