4-ethyl-4-pentylnonane-3-thiol

C16H34S — CID 142722694

IUPAC4-ethyl-4-pentylnonane-3-thiol
SMILESCCCCCC(CC)(CCCCC)C(S)CC
InChIInChI=1S/C16H34S/c1-5-9-11-13-16(8-4,15(17)7-3)14-12-10-6-2/h15,17H,5-14H2,1-4H3
InChIKeyCLLYKSZPQZYUPM-UHFFFAOYSA-N
MW258.51 g/mol
LogP6.25
Rot. Bonds11

About 4-ethyl-4-pentylnonane-3-thiol

4-ethyl-4-pentylnonane-3-thiol (PubChem CID 142722694) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is 4-ethyl-4-pentylnonane-3-thiol.

Molecular Properties

Compound Name4-ethyl-4-pentylnonane-3-thiol
PubChem CID142722694
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name4-ethyl-4-pentylnonane-3-thiol
SMILESCCCCCC(CC)(CCCCC)C(S)CC
InChIInChI=1S/C16H34S/c1-5-9-11-13-16(8-4,15(17)7-3)14-12-10-6-2/h15,17H,5-14H2,1-4H3
InChIKeyCLLYKSZPQZYUPM-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethyl-2-methyldodecane
CID 151072312
2,2-diethyloctane-1,1-diol
CID 18324063
5-ethyl-5-propan-2-yltetradecane
CID 123207557
13-pentylnonacosane-12,13,14-trithiol
CID 91027429
6-ethylundecan-6-amine
CID 173250227
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
6,6-bis(2-ethylbutyl)undecane
CID 174469307
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
3,5-diethyl-5-methylundecane
CID 123513202
5-butyl-5-ethylhenicosan-6-amine
CID 87754040
undecane-6,6-dithiol
CID 154290055
2-sulfanyldecane-1,1,1-triol
CID 150142585

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-pentylnonane-3-thiol?
The IUPAC name of 4-ethyl-4-pentylnonane-3-thiol (CID 142722694) is 4-ethyl-4-pentylnonane-3-thiol.
What is the SMILES notation for 4-ethyl-4-pentylnonane-3-thiol?
The canonical SMILES for 4-ethyl-4-pentylnonane-3-thiol is CCCCCC(CC)(CCCCC)C(S)CC.
What is the InChIKey of 4-ethyl-4-pentylnonane-3-thiol?
The InChIKey is CLLYKSZPQZYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34S/c1-5-9-11-13-16(8-4,15(17)7-3)14-12-10-6-2/h15,17H,5-14H2,1-4H3.
What are the key properties of 4-ethyl-4-pentylnonane-3-thiol?
4-ethyl-4-pentylnonane-3-thiol has a molecular weight of 258.51 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-pentylnonane-3-thiol is sourced from PubChem (CID 142722694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).