(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol

C13H24OS — CID 166812762

IUPAC(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol
SMILESC=CC(SCCCC)C(O)/C=C\C(C)C
InChIInChI=1S/C13H24OS/c1-5-7-10-15-13(6-2)12(14)9-8-11(3)4/h6,8-9,11-14H,2,5,7,10H2,1,3-4H3/b9-8-
InChIKeyPAMRUNQTHPLWCN-HJWRWDBZSA-N
MW228.40 g/mol
LogP3.65
Rot. Bonds8

About (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol

(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol (PubChem CID 166812762) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol.

Molecular Properties

Compound Name(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol
PubChem CID166812762
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol
SMILESC=CC(SCCCC)C(O)/C=C\C(C)C
InChIInChI=1S/C13H24OS/c1-5-7-10-15-13(6-2)12(14)9-8-11(3)4/h6,8-9,11-14H,2,5,7,10H2,1,3-4H3/b9-8-
InChIKeyPAMRUNQTHPLWCN-HJWRWDBZSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol?
The IUPAC name of (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol (CID 166812762) is (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol.
What is the SMILES notation for (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol?
The canonical SMILES for (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol is C=CC(SCCCC)C(O)/C=C\C(C)C.
What is the InChIKey of (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol?
The InChIKey is PAMRUNQTHPLWCN-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H24OS/c1-5-7-10-15-13(6-2)12(14)9-8-11(3)4/h6,8-9,11-14H,2,5,7,10H2,1,3-4H3/b9-8-.
What are the key properties of (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol?
(5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol has a molecular weight of 228.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butylsulfanyl-7-methylocta-1,5-dien-4-ol is sourced from PubChem (CID 166812762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).