5-butyl-3-methylnonane-4-thiol

C14H30S — CID 130319843

IUPAC5-butyl-3-methylnonane-4-thiol
SMILESCCCCC(CCCC)C(S)C(C)CC
InChIInChI=1S/C14H30S/c1-5-8-10-13(11-9-6-2)14(15)12(4)7-3/h12-15H,5-11H2,1-4H3
InChIKeyIQYDGSXESHQDOB-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.33
Rot. Bonds9

About 5-butyl-3-methylnonane-4-thiol

5-butyl-3-methylnonane-4-thiol (PubChem CID 130319843) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 5-butyl-3-methylnonane-4-thiol.

Molecular Properties

Compound Name5-butyl-3-methylnonane-4-thiol
PubChem CID130319843
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name5-butyl-3-methylnonane-4-thiol
SMILESCCCCC(CCCC)C(S)C(C)CC
InChIInChI=1S/C14H30S/c1-5-8-10-13(11-9-6-2)14(15)12(4)7-3/h12-15H,5-11H2,1-4H3
InChIKeyIQYDGSXESHQDOB-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-diethylnonane
CID 21188862
4-butan-2-yloctan-1-ol
CID 57029732
5,6-diethyldodecane
CID 90761715
6-(3,3-dimethylbutan-2-yl)-3,4-dimethyldecane
CID 123656705
4-ethyl-3-methylundecane
CID 57279647
7-butan-2-yl-4-propylundecane
CID 123685614
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
5-butyl-6-ethyldodecane
CID 529932
4-fluoro-3-methyloctane
CID 89416555
5-ethyl-4-methylnon-1-ene
CID 22027489
3-butyl-2-methyloctane-1-thiol
CID 142099297
2-butan-2-ylhexylcyclopropane
CID 123731337

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methylnonane-4-thiol?
The IUPAC name of 5-butyl-3-methylnonane-4-thiol (CID 130319843) is 5-butyl-3-methylnonane-4-thiol.
What is the SMILES notation for 5-butyl-3-methylnonane-4-thiol?
The canonical SMILES for 5-butyl-3-methylnonane-4-thiol is CCCCC(CCCC)C(S)C(C)CC.
What is the InChIKey of 5-butyl-3-methylnonane-4-thiol?
The InChIKey is IQYDGSXESHQDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-5-8-10-13(11-9-6-2)14(15)12(4)7-3/h12-15H,5-11H2,1-4H3.
What are the key properties of 5-butyl-3-methylnonane-4-thiol?
5-butyl-3-methylnonane-4-thiol has a molecular weight of 230.46 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methylnonane-4-thiol is sourced from PubChem (CID 130319843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).