1-hexadecylcyclohexane-1-thiol

C22H44S — CID 165176793

IUPAC1-hexadecylcyclohexane-1-thiol
SMILESCCCCCCCCCCCCCCCCC1(S)CCCCC1
InChIInChI=1S/C22H44S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22(23)20-17-15-18-21-22/h23H,2-21H2,1H3
InChIKeyWOILWEXJSJHLOR-UHFFFAOYSA-N
MW340.66 g/mol
LogP8.49
Rot. Bonds15

About 1-hexadecylcyclohexane-1-thiol

1-hexadecylcyclohexane-1-thiol (PubChem CID 165176793) has the molecular formula C22H44S and a molecular weight of 340.66 g/mol. Its IUPAC name is 1-hexadecylcyclohexane-1-thiol.

Molecular Properties

Compound Name1-hexadecylcyclohexane-1-thiol
PubChem CID165176793
Molecular FormulaC22H44S
Molecular Weight340.66 g/mol
Exact Mass340.32
IUPAC Name1-hexadecylcyclohexane-1-thiol
SMILESCCCCCCCCCCCCCCCCC1(S)CCCCC1
InChIInChI=1S/C22H44S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22(23)20-17-15-18-21-22/h23H,2-21H2,1H3
InChIKeyWOILWEXJSJHLOR-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.66
LogP ≤ 58.49
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

1-(4-sulfanylbutyl)cyclohexane-1-thiol
CID 118040907
1-chloro-1-hexylcyclohexane
CID 57072771
1-methyl-1-undecylcyclohexane
CID 86137257
1-decyl-1,2,2-trimethylcyclooctane
CID 150686045
1,1,2,2-tetra(pentadecyl)cyclohexane
CID 175058240
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
1-octadecylcyclohexan-1-ol
CID 67204292
1-heptylcycloheptan-1-amine
CID 63407607
1-heptylcycloheptan-1-ol
CID 57057960

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylcyclohexane-1-thiol?
The IUPAC name of 1-hexadecylcyclohexane-1-thiol (CID 165176793) is 1-hexadecylcyclohexane-1-thiol.
What is the SMILES notation for 1-hexadecylcyclohexane-1-thiol?
The canonical SMILES for 1-hexadecylcyclohexane-1-thiol is CCCCCCCCCCCCCCCCC1(S)CCCCC1.
What is the InChIKey of 1-hexadecylcyclohexane-1-thiol?
The InChIKey is WOILWEXJSJHLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22(23)20-17-15-18-21-22/h23H,2-21H2,1H3.
What are the key properties of 1-hexadecylcyclohexane-1-thiol?
1-hexadecylcyclohexane-1-thiol has a molecular weight of 340.66 g/mol, XLogP of 8.49, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylcyclohexane-1-thiol is sourced from PubChem (CID 165176793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).