1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane

C7H13ClS — CID 134986020

IUPAC1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane
SMILESCCCCS/C(C)=C/Cl
InChIInChI=1S/C7H13ClS/c1-3-4-5-9-7(2)6-8/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKJQFHDYFCILTIR-VOTSOKGWSA-N
MW164.70 g/mol
LogP3.62
Rot. Bonds4

About 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane

1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane (PubChem CID 134986020) has the molecular formula C7H13ClS and a molecular weight of 164.70 g/mol. Its IUPAC name is 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane.

Molecular Properties

Compound Name1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane
PubChem CID134986020
Molecular FormulaC7H13ClS
Molecular Weight164.70 g/mol
Exact Mass164.04
IUPAC Name1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane
SMILESCCCCS/C(C)=C/Cl
InChIInChI=1S/C7H13ClS/c1-3-4-5-9-7(2)6-8/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKJQFHDYFCILTIR-VOTSOKGWSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.70
LogP ≤ 53.62
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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Related Compounds

2-Chloroethyl butyl sulfide
CID 119403
Sulfide, allyl 2-chloroethyl
CID 87944
2-Chloroethyl n-propyl sulfide
CID 246203
2-((2-Chloroethyl)thio)butane
CID 95948
(E)-1-chloro-2-methylsulfanylprop-1-ene
CID 134932393
1-Ethylsulfanyl-2-chloro-propane
CID 119096289
1-Propene, 3-[(2-chloroethyl)thio]-2-methyl-
CID 10920690
(z)-1,2-Dichloro-1-(propylthio)ethene
CID 12059860
1-(3-Chloropropa-1,2-dienylsulfanyl)butane
CID 86069122
2-Chloro-3-(propylsulfanyl)prop-1-ene
CID 126994344
2-Chloro-3-(2'-chloroethylsulfanyl)prop-1-ene
CID 129747265
2-(Butylthio)-3,3-dichloropropene
CID 129803377

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane?
The IUPAC name of 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane (CID 134986020) is 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane.
What is the SMILES notation for 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane?
The canonical SMILES for 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane is CCCCS/C(C)=C/Cl.
What is the InChIKey of 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane?
The InChIKey is KJQFHDYFCILTIR-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13ClS/c1-3-4-5-9-7(2)6-8/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane?
1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane has a molecular weight of 164.70 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-chloroprop-1-en-2-yl]sulfanylbutane is sourced from PubChem (CID 134986020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).