4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol

C10H18OS — CID 13085288

IUPAC4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCSC
InChIInChI=1S/C10H18OS/c1-4-6-10(11,7-5-2)8-9-12-3/h4-5,11H,1-2,6-9H2,3H3
InChIKeyRSDQVRIOFNYBEM-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.62
Rot. Bonds7

About 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol

4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol (PubChem CID 13085288) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol
PubChem CID13085288
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCSC
InChIInChI=1S/C10H18OS/c1-4-6-10(11,7-5-2)8-9-12-3/h4-5,11H,1-2,6-9H2,3H3
InChIKeyRSDQVRIOFNYBEM-UHFFFAOYSA-N
XLogP2.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol?
The IUPAC name of 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol (CID 13085288) is 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CCSC.
What is the InChIKey of 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol?
The InChIKey is RSDQVRIOFNYBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-6-10(11,7-5-2)8-9-12-3/h4-5,11H,1-2,6-9H2,3H3.
What are the key properties of 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol?
4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol has a molecular weight of 186.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 13085288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).