3-heptylsulfanyl-2-methylprop-1-en-1-ol

C11H22OS — CID 59116658

IUPAC3-heptylsulfanyl-2-methylprop-1-en-1-ol
SMILESCCCCCCCSCC(C)=CO
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-13-10-11(2)9-12/h9,12H,3-8,10H2,1-2H3
InChIKeyYXOWNLGSWSLFKQ-UHFFFAOYSA-N
MW202.36 g/mol
LogP4.15
Rot. Bonds8

About 3-heptylsulfanyl-2-methylprop-1-en-1-ol

3-heptylsulfanyl-2-methylprop-1-en-1-ol (PubChem CID 59116658) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 3-heptylsulfanyl-2-methylprop-1-en-1-ol.

Molecular Properties

Compound Name3-heptylsulfanyl-2-methylprop-1-en-1-ol
PubChem CID59116658
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name3-heptylsulfanyl-2-methylprop-1-en-1-ol
SMILESCCCCCCCSCC(C)=CO
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-13-10-11(2)9-12/h9,12H,3-8,10H2,1-2H3
InChIKeyYXOWNLGSWSLFKQ-UHFFFAOYSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 54.15
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'}

Analyze 3-heptylsulfanyl-2-methylprop-1-en-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
CID 59116663
(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
CID 142012408
2-Dodecylsulfanylprop-2-en-1-ol
CID 11149597
2-[2-(Propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
CID 89211763
2-(3-Methylidenepentylsulfanyl)ethanol
CID 141421839
4-(2-Methylprop-2-enylsulfanyl)butan-1-ol
CID 10012184
2-Methyl-3-(2-methylprop-2-enylsulfanyl)propan-1-ol
CID 66104072
3-(2-Methylprop-2-enylsulfanyl)butan-1-ol
CID 66139294
(E)-3-dodecylsulfanylprop-1-en-1-ol
CID 102222774
2-Methyl-2-(2-methylprop-2-enylsulfanyl)propan-1-ol
CID 130620993

Frequently Asked Questions

What is the IUPAC name of 3-heptylsulfanyl-2-methylprop-1-en-1-ol?
The IUPAC name of 3-heptylsulfanyl-2-methylprop-1-en-1-ol (CID 59116658) is 3-heptylsulfanyl-2-methylprop-1-en-1-ol.
What is the SMILES notation for 3-heptylsulfanyl-2-methylprop-1-en-1-ol?
The canonical SMILES for 3-heptylsulfanyl-2-methylprop-1-en-1-ol is CCCCCCCSCC(C)=CO.
What is the InChIKey of 3-heptylsulfanyl-2-methylprop-1-en-1-ol?
The InChIKey is YXOWNLGSWSLFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-4-5-6-7-8-13-10-11(2)9-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 3-heptylsulfanyl-2-methylprop-1-en-1-ol?
3-heptylsulfanyl-2-methylprop-1-en-1-ol has a molecular weight of 202.36 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfanyl-2-methylprop-1-en-1-ol is sourced from PubChem (CID 59116658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).