3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol

C12H18OS — CID 123423530

IUPAC3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol
SMILESC=C(C=CC(=CC)SC)C(=C)CCO
InChIInChI=1S/C12H18OS/c1-5-12(14-4)7-6-10(2)11(3)8-9-13/h5-7,13H,2-3,8-9H2,1,4H3
InChIKeyIRXPHIWXJYBBJZ-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.30
Rot. Bonds6

About 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol

3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol (PubChem CID 123423530) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol.

Molecular Properties

Compound Name3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol
PubChem CID123423530
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol
SMILESC=C(C=CC(=CC)SC)C(=C)CCO
InChIInChI=1S/C12H18OS/c1-5-12(14-4)7-6-10(2)11(3)8-9-13/h5-7,13H,2-3,8-9H2,1,4H3
InChIKeyIRXPHIWXJYBBJZ-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,6E,8E)-4,6-dimethyltrideca-3,6,8-triene-1,13-diol
CID 102599722
(1-Methylsulfanylcyclohexa-2,4-dien-1-yl)methanol
CID 69980558
2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
CID 88890747
4-Methylsulfanylocta-4,6-dien-1-ol
CID 123770797
(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
CID 138738701
2-(6-methyl-5H-cyclohepta[b]thiophen-3-yl)ethanol
CID 142472694
Ethane;(4-methylsulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 143175775
ethane;(6Z)-6-methylsulfanylnona-6,8-dien-4-ol
CID 143267514
(Z,4Z)-4-ethylidene-3-methyl-7-methylsulfanylhept-5-en-1-ol
CID 143506484
3-[3-Methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol
CID 143876791
(3E)-6-methyl-2,5-dimethylidene-3-methylsulfanylhepta-3,6-dien-1-ol
CID 144804148
(3E,5Z)-4-(tert-butyldisulfanyl)-3-ethenylhepta-3,5-dien-1-ol
CID 145098769

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol?
The IUPAC name of 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol (CID 123423530) is 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol.
What is the SMILES notation for 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol?
The canonical SMILES for 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol is C=C(C=CC(=CC)SC)C(=C)CCO.
What is the InChIKey of 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol?
The InChIKey is IRXPHIWXJYBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-5-12(14-4)7-6-10(2)11(3)8-9-13/h5-7,13H,2-3,8-9H2,1,4H3.
What are the key properties of 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol?
3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol has a molecular weight of 210.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol is sourced from PubChem (CID 123423530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).