4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol

C15H30S — CID 138518659

IUPAC4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol
SMILESC=C(C)CCC(C)C(S)C(C)(CC)CCC
InChIInChI=1S/C15H30S/c1-7-11-15(6,8-2)14(16)13(5)10-9-12(3)4/h13-14,16H,3,7-11H2,1-2,4-6H3
InChIKeyCLADXBUZWCSDEJ-UHFFFAOYSA-N
MW242.47 g/mol
LogP5.49
Rot. Bonds8

About 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol

4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol (PubChem CID 138518659) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol.

Molecular Properties

Compound Name4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol
PubChem CID138518659
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol
SMILESC=C(C)CCC(C)C(S)C(C)(CC)CCC
InChIInChI=1S/C15H30S/c1-7-11-15(6,8-2)14(16)13(5)10-9-12(3)4/h13-14,16H,3,7-11H2,1-2,4-6H3
InChIKeyCLADXBUZWCSDEJ-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol?
The IUPAC name of 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol (CID 138518659) is 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol.
What is the SMILES notation for 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol?
The canonical SMILES for 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol is C=C(C)CCC(C)C(S)C(C)(CC)CCC.
What is the InChIKey of 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol?
The InChIKey is CLADXBUZWCSDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S/c1-7-11-15(6,8-2)14(16)13(5)10-9-12(3)4/h13-14,16H,3,7-11H2,1-2,4-6H3.
What are the key properties of 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol?
4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol has a molecular weight of 242.47 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,6,9-trimethyldec-9-ene-5-thiol is sourced from PubChem (CID 138518659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).