(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene

C9H14S — CID 121285659

IUPAC(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene
SMILESC=C/C=C/CCS/C=C/C
InChIInChI=1S/C9H14S/c1-3-5-6-7-9-10-8-4-2/h3-6,8H,1,7,9H2,2H3/b6-5+,8-4+
InChIKeyVANPANYPCOPGBE-PTFSRLPTSA-N
MW154.28 g/mol
LogP3.39
Rot. Bonds5

About (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene

(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene (PubChem CID 121285659) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene
PubChem CID121285659
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene
SMILESC=C/C=C/CCS/C=C/C
InChIInChI=1S/C9H14S/c1-3-5-6-7-9-10-8-4-2/h3-6,8H,1,7,9H2,2H3/b6-5+,8-4+
InChIKeyVANPANYPCOPGBE-PTFSRLPTSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene?
The IUPAC name of (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene (CID 121285659) is (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene.
What is the SMILES notation for (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene?
The canonical SMILES for (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene is C=C/C=C/CCS/C=C/C.
What is the InChIKey of (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene?
The InChIKey is VANPANYPCOPGBE-PTFSRLPTSA-N. The full InChI is InChI=1S/C9H14S/c1-3-5-6-7-9-10-8-4-2/h3-6,8H,1,7,9H2,2H3/b6-5+,8-4+.
What are the key properties of (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene?
(3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene has a molecular weight of 154.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(E)-prop-1-enyl]sulfanylhexa-1,3-diene is sourced from PubChem (CID 121285659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).