1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane

C8H15ClS2 — CID 101106688

IUPAC1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane
SMILESC/C=C/SCCCSCCCl
InChIInChI=1S/C8H15ClS2/c1-2-5-10-6-3-7-11-8-4-9/h2,5H,3-4,6-8H2,1H3/b5-2+
InChIKeyFMRVRTIZKSKVAL-GORDUTHDSA-N
MW210.79 g/mol
LogP3.62
Rot. Bonds7

About 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane

1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane (PubChem CID 101106688) has the molecular formula C8H15ClS2 and a molecular weight of 210.79 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane
PubChem CID101106688
Molecular FormulaC8H15ClS2
Molecular Weight210.79 g/mol
Exact Mass210.03
IUPAC Name1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane
SMILESC/C=C/SCCCSCCCl
InChIInChI=1S/C8H15ClS2/c1-2-5-10-6-3-7-11-8-4-9/h2,5H,3-4,6-8H2,1H3/b5-2+
InChIKeyFMRVRTIZKSKVAL-GORDUTHDSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane?
The IUPAC name of 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane (CID 101106688) is 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane is C/C=C/SCCCSCCCl.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane?
The InChIKey is FMRVRTIZKSKVAL-GORDUTHDSA-N. The full InChI is InChI=1S/C8H15ClS2/c1-2-5-10-6-3-7-11-8-4-9/h2,5H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane?
1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane has a molecular weight of 210.79 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-3-[(E)-prop-1-enyl]sulfanylpropane is sourced from PubChem (CID 101106688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).