3,7,11-trimethyldodecane-1-thiol

C15H32S — CID 87847449

IUPAC3,7,11-trimethyldodecane-1-thiol
SMILESCC(C)CCCC(C)CCCC(C)CCS
InChIInChI=1S/C15H32S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3
InChIKeySZMLMVQKHMIHAG-UHFFFAOYSA-N
MW244.49 g/mol
LogP5.58
Rot. Bonds10

About 3,7,11-trimethyldodecane-1-thiol

3,7,11-trimethyldodecane-1-thiol (PubChem CID 87847449) has the molecular formula C15H32S and a molecular weight of 244.49 g/mol. Its IUPAC name is 3,7,11-trimethyldodecane-1-thiol.

Molecular Properties

Compound Name3,7,11-trimethyldodecane-1-thiol
PubChem CID87847449
Molecular FormulaC15H32S
Molecular Weight244.49 g/mol
Exact Mass244.22
IUPAC Name3,7,11-trimethyldodecane-1-thiol
SMILESCC(C)CCCC(C)CCCC(C)CCS
InChIInChI=1S/C15H32S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3
InChIKeySZMLMVQKHMIHAG-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodecane-1-thiol?
The IUPAC name of 3,7,11-trimethyldodecane-1-thiol (CID 87847449) is 3,7,11-trimethyldodecane-1-thiol.
What is the SMILES notation for 3,7,11-trimethyldodecane-1-thiol?
The canonical SMILES for 3,7,11-trimethyldodecane-1-thiol is CC(C)CCCC(C)CCCC(C)CCS.
What is the InChIKey of 3,7,11-trimethyldodecane-1-thiol?
The InChIKey is SZMLMVQKHMIHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodecane-1-thiol?
3,7,11-trimethyldodecane-1-thiol has a molecular weight of 244.49 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodecane-1-thiol is sourced from PubChem (CID 87847449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).