1-[(E)-3-chloroprop-1-enyl]sulfanylhexane

C9H17ClS — CID 19843640

IUPAC1-[(E)-3-chloroprop-1-enyl]sulfanylhexane
SMILESCCCCCCS/C=C/CCl
InChIInChI=1S/C9H17ClS/c1-2-3-4-5-8-11-9-6-7-10/h6,9H,2-5,7-8H2,1H3/b9-6+
InChIKeyOVUALSYVQBOMNR-RMKNXTFCSA-N
MW192.75 g/mol
LogP4.05
Rot. Bonds7

About 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane

1-[(E)-3-chloroprop-1-enyl]sulfanylhexane (PubChem CID 19843640) has the molecular formula C9H17ClS and a molecular weight of 192.75 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-1-enyl]sulfanylhexane
PubChem CID19843640
Molecular FormulaC9H17ClS
Molecular Weight192.75 g/mol
Exact Mass192.07
IUPAC Name1-[(E)-3-chloroprop-1-enyl]sulfanylhexane
SMILESCCCCCCS/C=C/CCl
InChIInChI=1S/C9H17ClS/c1-2-3-4-5-8-11-9-6-7-10/h6,9H,2-5,7-8H2,1H3/b9-6+
InChIKeyOVUALSYVQBOMNR-RMKNXTFCSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane?
The IUPAC name of 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane (CID 19843640) is 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane.
What is the SMILES notation for 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane?
The canonical SMILES for 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane is CCCCCCS/C=C/CCl.
What is the InChIKey of 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane?
The InChIKey is OVUALSYVQBOMNR-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H17ClS/c1-2-3-4-5-8-11-9-6-7-10/h6,9H,2-5,7-8H2,1H3/b9-6+.
What are the key properties of 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane?
1-[(E)-3-chloroprop-1-enyl]sulfanylhexane has a molecular weight of 192.75 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-1-enyl]sulfanylhexane is sourced from PubChem (CID 19843640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).