(3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol

C12H18OS — CID 154930188

IUPAC(3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
SMILESC=C/C=C(\C=C/C(=C)O)CCCSC
InChIInChI=1S/C12H18OS/c1-4-6-12(7-5-10-14-3)9-8-11(2)13/h4,6,8-9,13H,1-2,5,7,10H2,3H3/b9-8-,12-6-
InChIKeyWRUQEXZBNHZLSX-GNXJPQOPSA-N
MW210.34 g/mol
LogP3.87
Rot. Bonds7

About (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol

(3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol (PubChem CID 154930188) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol.

Molecular Properties

Compound Name(3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
PubChem CID154930188
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol
SMILESC=C/C=C(\C=C/C(=C)O)CCCSC
InChIInChI=1S/C12H18OS/c1-4-6-12(7-5-10-14-3)9-8-11(2)13/h4,6,8-9,13H,1-2,5,7,10H2,3H3/b9-8-,12-6-
InChIKeyWRUQEXZBNHZLSX-GNXJPQOPSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol with MolForge

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Related Compounds

[(3Z,5Z)-5-prop-2-enylidenenona-1,3-dien-2-yl] acetate
CID 138626057
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(3Z,5Z,7Z,8Z)-5,7-di(ethylidene)undeca-1,3,8,10-tetraene-2,10-diol
CID 166754770
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
(6Z,7Z)-6-prop-2-enylidene-N-propyldeca-1,7,9-trien-2-amine
CID 167457631
(2Z,4Z)-4-(3-methoxypropyl)hepta-2,4,6-trien-1-amine
CID 143714331
(3Z)-5-methylsulfanylhexa-1,3,5-trien-2-ol
CID 143019199
3-(2-ethenylpenta-2,4-dienylsulfanyl)propanoic acid
CID 123311297
5-aminopentanoic acid;4-methylsulfanylbutanoic acid
CID 170707208
(3Z)-4-ethenyl-7-fluorohepta-1,3-diene
CID 143712076
(6Z)-6-ethenylnona-6,8-dienoic acid;formic acid
CID 176918699
(6Z)-1-amino-6-[(Z)-prop-1-enyl]nona-6,8-dien-3-one
CID 163240839

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
The IUPAC name of (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol (CID 154930188) is (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol.
What is the SMILES notation for (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
The canonical SMILES for (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol is C=C/C=C(\C=C/C(=C)O)CCCSC.
What is the InChIKey of (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
The InChIKey is WRUQEXZBNHZLSX-GNXJPQOPSA-N. The full InChI is InChI=1S/C12H18OS/c1-4-6-12(7-5-10-14-3)9-8-11(2)13/h4,6,8-9,13H,1-2,5,7,10H2,3H3/b9-8-,12-6-.
What are the key properties of (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol?
(3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol has a molecular weight of 210.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-(3-methylsulfanylpropyl)octa-1,3,5,7-tetraen-2-ol is sourced from PubChem (CID 154930188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).