(3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene

C14H22S — CID 130460401

IUPAC(3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene
SMILESC=C/C=C\C(=C)C(=C)SCCCC(C)C
InChIInChI=1S/C14H22S/c1-6-7-10-13(4)14(5)15-11-8-9-12(2)3/h6-7,10,12H,1,4-5,8-9,11H2,2-3H3/b10-7-
InChIKeyDHTLCLKOEATJQS-YFHOEESVSA-N
MW222.40 g/mol
LogP4.97
Rot. Bonds8

About (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene

(3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene (PubChem CID 130460401) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene.

Molecular Properties

Compound Name(3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene
PubChem CID130460401
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name(3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene
SMILESC=C/C=C\C(=C)C(=C)SCCCC(C)C
InChIInChI=1S/C14H22S/c1-6-7-10-13(4)14(5)15-11-8-9-12(2)3/h6-7,10,12H,1,4-5,8-9,11H2,2-3H3/b10-7-
InChIKeyDHTLCLKOEATJQS-YFHOEESVSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.97
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 (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene?
The IUPAC name of (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene (CID 130460401) is (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene.
What is the SMILES notation for (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene?
The canonical SMILES for (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene is C=C/C=C\C(=C)C(=C)SCCCC(C)C.
What is the InChIKey of (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene?
The InChIKey is DHTLCLKOEATJQS-YFHOEESVSA-N. The full InChI is InChI=1S/C14H22S/c1-6-7-10-13(4)14(5)15-11-8-9-12(2)3/h6-7,10,12H,1,4-5,8-9,11H2,2-3H3/b10-7-.
What are the key properties of (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene?
(3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene has a molecular weight of 222.40 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methylidene-6-(4-methylpentylsulfanyl)hepta-1,3,6-triene is sourced from PubChem (CID 130460401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).