(1E)-1-methylsulfanylhexa-1,5-diene

C7H12S — CID 101001701

IUPAC(1E)-1-methylsulfanylhexa-1,5-diene
SMILESC=CCC/C=C/SC
InChIInChI=1S/C7H12S/c1-3-4-5-6-7-8-2/h3,6-7H,1,4-5H2,2H3/b7-6+
InChIKeyVJQCXOQVBXHLMJ-VOTSOKGWSA-N
MW128.24 g/mol
LogP2.83
Rot. Bonds4

About (1E)-1-methylsulfanylhexa-1,5-diene

(1E)-1-methylsulfanylhexa-1,5-diene (PubChem CID 101001701) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is (1E)-1-methylsulfanylhexa-1,5-diene.

Molecular Properties

Compound Name(1E)-1-methylsulfanylhexa-1,5-diene
PubChem CID101001701
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name(1E)-1-methylsulfanylhexa-1,5-diene
SMILESC=CCC/C=C/SC
InChIInChI=1S/C7H12S/c1-3-4-5-6-7-8-2/h3,6-7H,1,4-5H2,2H3/b7-6+
InChIKeyVJQCXOQVBXHLMJ-VOTSOKGWSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-methylsulfanylhexa-1,5-diene?
The IUPAC name of (1E)-1-methylsulfanylhexa-1,5-diene (CID 101001701) is (1E)-1-methylsulfanylhexa-1,5-diene.
What is the SMILES notation for (1E)-1-methylsulfanylhexa-1,5-diene?
The canonical SMILES for (1E)-1-methylsulfanylhexa-1,5-diene is C=CCC/C=C/SC.
What is the InChIKey of (1E)-1-methylsulfanylhexa-1,5-diene?
The InChIKey is VJQCXOQVBXHLMJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H12S/c1-3-4-5-6-7-8-2/h3,6-7H,1,4-5H2,2H3/b7-6+.
What are the key properties of (1E)-1-methylsulfanylhexa-1,5-diene?
(1E)-1-methylsulfanylhexa-1,5-diene has a molecular weight of 128.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methylsulfanylhexa-1,5-diene is sourced from PubChem (CID 101001701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).