(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol

C14H24OS — CID 118052443

IUPAC(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C)C(O)C(C)(C)SCCCC
InChIInChI=1S/C14H24OS/c1-6-9-11-16-14(4,5)13(15)12(8-3)10-7-2/h7-8,10,13,15H,2-3,6,9,11H2,1,4-5H3/b12-10+
InChIKeyGZXBOOFXWATZCT-ZRDIBKRKSA-N
MW240.41 g/mol
LogP3.96
Rot. Bonds8

About (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol

(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol (PubChem CID 118052443) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol
PubChem CID118052443
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C)C(O)C(C)(C)SCCCC
InChIInChI=1S/C14H24OS/c1-6-9-11-16-14(4,5)13(15)12(8-3)10-7-2/h7-8,10,13,15H,2-3,6,9,11H2,1,4-5H3/b12-10+
InChIKeyGZXBOOFXWATZCT-ZRDIBKRKSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13263785
2,4,6-Trimethyl-6-(2,4,4-trimethylpentan-2-ylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 17770011
6-(6-Hydroxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)sulfanyl-2,6-dimethylcyclohexa-2,4-dien-1-ol
CID 20434184
(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
CID 58205897
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
5,6-Dimethyl-4,6-bis(methylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 70483330
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
6-Methyl-2,4-bis(octylsulfanylmethyl)cyclohexa-2,4-dien-1-ol
CID 123221666
1-Cyclohexa-1,3-dien-1-yl-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 123682573
3-(3-Ethenylsulfanylbut-3-en-2-ylidene)-2-ethylidenecyclopentan-1-ol
CID 123689040
(3Z,5Z)-5-(3-propan-2-ylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
CID 126552257

Frequently Asked Questions

What is the IUPAC name of (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol?
The IUPAC name of (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol (CID 118052443) is (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol.
What is the SMILES notation for (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol?
The canonical SMILES for (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol is C=C/C=C(\C=C)C(O)C(C)(C)SCCCC.
What is the InChIKey of (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol?
The InChIKey is GZXBOOFXWATZCT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H24OS/c1-6-9-11-16-14(4,5)13(15)12(8-3)10-7-2/h7-8,10,13,15H,2-3,6,9,11H2,1,4-5H3/b12-10+.
What are the key properties of (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol?
(4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol has a molecular weight of 240.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-butylsulfanyl-4-ethenyl-2-methylhepta-4,6-dien-3-ol is sourced from PubChem (CID 118052443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).