3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol

C17H32S — CID 123195932

IUPAC3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol
SMILESC=C(C(C)(C)S)C1(CC(CC)CC)CCCCC1
InChIInChI=1S/C17H32S/c1-6-15(7-2)13-17(11-9-8-10-12-17)14(3)16(4,5)18/h15,18H,3,6-13H2,1-2,4-5H3
InChIKeyLCSGNWWFSRSEGU-UHFFFAOYSA-N
MW268.51 g/mol
LogP6.03
Rot. Bonds6

About 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol

3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol (PubChem CID 123195932) has the molecular formula C17H32S and a molecular weight of 268.51 g/mol. Its IUPAC name is 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol.

Molecular Properties

Compound Name3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol
PubChem CID123195932
Molecular FormulaC17H32S
Molecular Weight268.51 g/mol
Exact Mass268.22
IUPAC Name3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol
SMILESC=C(C(C)(C)S)C1(CC(CC)CC)CCCCC1
InChIInChI=1S/C17H32S/c1-6-15(7-2)13-17(11-9-8-10-12-17)14(3)16(4,5)18/h15,18H,3,6-13H2,1-2,4-5H3
InChIKeyLCSGNWWFSRSEGU-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 56.03
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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Related Compounds

2-Cyclohexyl-3,3-dimethylbut-1-ene-1-thione
CID 12772276
(2,4,6-Tritert-butylcyclohexylidene)methanethione
CID 12772282
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione
CID 134879539
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
5-Methyl-2-methylidene-1,1,3,3-tetrapropylcyclohexane
CID 21553518
(5-Ethyl-5,7-dimethyloct-7-enyl)cyclohexane
CID 123177855
(6-Tert-butyl-2,2,7-trimethyl-5-prop-1-en-2-yloct-7-en-4-yl)cyclohexane
CID 123326318
1,4-Bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane
CID 123906857
5-(2,3-Dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol
CID 130251713
2-(3,3-Dimethylcyclohexyl)-4-methylhept-1-ene-4-thiol
CID 135126674
3,8,9,11,11,12-Hexamethyl-8-prop-1-en-2-yltridecane-5-thione
CID 138480349
3-[2-Methylidene-1-(2-methylprop-2-enyl)cyclohexyl]prop-1-ene-2-thiol
CID 138662059

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol?
The IUPAC name of 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol (CID 123195932) is 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol.
What is the SMILES notation for 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol?
The canonical SMILES for 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol is C=C(C(C)(C)S)C1(CC(CC)CC)CCCCC1.
What is the InChIKey of 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol?
The InChIKey is LCSGNWWFSRSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S/c1-6-15(7-2)13-17(11-9-8-10-12-17)14(3)16(4,5)18/h15,18H,3,6-13H2,1-2,4-5H3.
What are the key properties of 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol?
3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol has a molecular weight of 268.51 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol is sourced from PubChem (CID 123195932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).