1-hex-5-enylsulfanyl-6-methylheptane

C14H28S — CID 23466487

IUPAC1-hex-5-enylsulfanyl-6-methylheptane
SMILESC=CCCCCSCCCCCC(C)C
InChIInChI=1S/C14H28S/c1-4-5-6-9-12-15-13-10-7-8-11-14(2)3/h4,14H,1,5-13H2,2-3H3
InChIKeyLLHPURDXOYYVFV-UHFFFAOYSA-N
MW228.44 g/mol
LogP5.29
Rot. Bonds11

About 1-hex-5-enylsulfanyl-6-methylheptane

1-hex-5-enylsulfanyl-6-methylheptane (PubChem CID 23466487) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is 1-hex-5-enylsulfanyl-6-methylheptane.

Molecular Properties

Compound Name1-hex-5-enylsulfanyl-6-methylheptane
PubChem CID23466487
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name1-hex-5-enylsulfanyl-6-methylheptane
SMILESC=CCCCCSCCCCCC(C)C
InChIInChI=1S/C14H28S/c1-4-5-6-9-12-15-13-10-7-8-11-14(2)3/h4,14H,1,5-13H2,2-3H3
InChIKeyLLHPURDXOYYVFV-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.29
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 1-hex-5-enylsulfanyl-6-methylheptane?
The IUPAC name of 1-hex-5-enylsulfanyl-6-methylheptane (CID 23466487) is 1-hex-5-enylsulfanyl-6-methylheptane.
What is the SMILES notation for 1-hex-5-enylsulfanyl-6-methylheptane?
The canonical SMILES for 1-hex-5-enylsulfanyl-6-methylheptane is C=CCCCCSCCCCCC(C)C.
What is the InChIKey of 1-hex-5-enylsulfanyl-6-methylheptane?
The InChIKey is LLHPURDXOYYVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S/c1-4-5-6-9-12-15-13-10-7-8-11-14(2)3/h4,14H,1,5-13H2,2-3H3.
What are the key properties of 1-hex-5-enylsulfanyl-6-methylheptane?
1-hex-5-enylsulfanyl-6-methylheptane has a molecular weight of 228.44 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-enylsulfanyl-6-methylheptane is sourced from PubChem (CID 23466487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).