1-(3-chloropropa-1,2-dienylsulfanyl)butane

C7H11ClS — CID 86069122

IUPAC1-(3-chloropropa-1,2-dienylsulfanyl)butane
SMILESCCCCSC=C=CCl
InChIInChI=1S/C7H11ClS/c1-2-3-6-9-7-4-5-8/h5,7H,2-3,6H2,1H3
InChIKeyLUUCWFMKFYVLMN-UHFFFAOYSA-N
MW162.69 g/mol
LogP3.38
Rot. Bonds4

About 1-(3-chloropropa-1,2-dienylsulfanyl)butane

1-(3-chloropropa-1,2-dienylsulfanyl)butane (PubChem CID 86069122) has the molecular formula C7H11ClS and a molecular weight of 162.69 g/mol. Its IUPAC name is 1-(3-chloropropa-1,2-dienylsulfanyl)butane.

Molecular Properties

Compound Name1-(3-chloropropa-1,2-dienylsulfanyl)butane
PubChem CID86069122
Molecular FormulaC7H11ClS
Molecular Weight162.69 g/mol
Exact Mass162.03
IUPAC Name1-(3-chloropropa-1,2-dienylsulfanyl)butane
SMILESCCCCSC=C=CCl
InChIInChI=1S/C7H11ClS/c1-2-3-6-9-7-4-5-8/h5,7H,2-3,6H2,1H3
InChIKeyLUUCWFMKFYVLMN-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.69
LogP ≤ 53.38
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-(3-chloropropa-1,2-dienylsulfanyl)butane?
The IUPAC name of 1-(3-chloropropa-1,2-dienylsulfanyl)butane (CID 86069122) is 1-(3-chloropropa-1,2-dienylsulfanyl)butane.
What is the SMILES notation for 1-(3-chloropropa-1,2-dienylsulfanyl)butane?
The canonical SMILES for 1-(3-chloropropa-1,2-dienylsulfanyl)butane is CCCCSC=C=CCl.
What is the InChIKey of 1-(3-chloropropa-1,2-dienylsulfanyl)butane?
The InChIKey is LUUCWFMKFYVLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClS/c1-2-3-6-9-7-4-5-8/h5,7H,2-3,6H2,1H3.
What are the key properties of 1-(3-chloropropa-1,2-dienylsulfanyl)butane?
1-(3-chloropropa-1,2-dienylsulfanyl)butane has a molecular weight of 162.69 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropa-1,2-dienylsulfanyl)butane is sourced from PubChem (CID 86069122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).