1-[(E)-1,2-dichloroethenyl]sulfanylbutane

C6H10Cl2S — CID 134876098

IUPAC1-[(E)-1,2-dichloroethenyl]sulfanylbutane
SMILESCCCCS/C(Cl)=C\Cl
InChIInChI=1S/C6H10Cl2S/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3/b6-5-
InChIKeyKIXVEUMLQKHHTI-WAYWQWQTSA-N
MW185.12 g/mol
LogP3.80
Rot. Bonds4

About 1-[(E)-1,2-dichloroethenyl]sulfanylbutane

1-[(E)-1,2-dichloroethenyl]sulfanylbutane (PubChem CID 134876098) has the molecular formula C6H10Cl2S and a molecular weight of 185.12 g/mol. Its IUPAC name is 1-[(E)-1,2-dichloroethenyl]sulfanylbutane.

Molecular Properties

Compound Name1-[(E)-1,2-dichloroethenyl]sulfanylbutane
PubChem CID134876098
Molecular FormulaC6H10Cl2S
Molecular Weight185.12 g/mol
Exact Mass183.99
IUPAC Name1-[(E)-1,2-dichloroethenyl]sulfanylbutane
SMILESCCCCS/C(Cl)=C\Cl
InChIInChI=1S/C6H10Cl2S/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3/b6-5-
InChIKeyKIXVEUMLQKHHTI-WAYWQWQTSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.12
LogP ≤ 53.80
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-[(E)-1,2-dichloroethenyl]sulfanylbutane?
The IUPAC name of 1-[(E)-1,2-dichloroethenyl]sulfanylbutane (CID 134876098) is 1-[(E)-1,2-dichloroethenyl]sulfanylbutane.
What is the SMILES notation for 1-[(E)-1,2-dichloroethenyl]sulfanylbutane?
The canonical SMILES for 1-[(E)-1,2-dichloroethenyl]sulfanylbutane is CCCCS/C(Cl)=C\Cl.
What is the InChIKey of 1-[(E)-1,2-dichloroethenyl]sulfanylbutane?
The InChIKey is KIXVEUMLQKHHTI-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H10Cl2S/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3/b6-5-.
What are the key properties of 1-[(E)-1,2-dichloroethenyl]sulfanylbutane?
1-[(E)-1,2-dichloroethenyl]sulfanylbutane has a molecular weight of 185.12 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-dichloroethenyl]sulfanylbutane is sourced from PubChem (CID 134876098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).