2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol

C20H40S — CID 134933104

IUPAC2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
SMILESCC(C)CCCC(C)(C)C(=CS)C(C)(C)CCCC(C)C
InChIInChI=1S/C20H40S/c1-16(2)11-9-13-19(5,6)18(15-21)20(7,8)14-10-12-17(3)4/h15-17,21H,9-14H2,1-8H3
InChIKeyTUAODEJUOUEYGR-UHFFFAOYSA-N
MW312.61 g/mol
LogP7.51
Rot. Bonds10

About 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol

2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol (PubChem CID 134933104) has the molecular formula C20H40S and a molecular weight of 312.61 g/mol. Its IUPAC name is 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol.

Molecular Properties

Compound Name2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
PubChem CID134933104
Molecular FormulaC20H40S
Molecular Weight312.61 g/mol
Exact Mass312.29
IUPAC Name2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
SMILESCC(C)CCCC(C)(C)C(=CS)C(C)(C)CCCC(C)C
InChIInChI=1S/C20H40S/c1-16(2)11-9-13-19(5,6)18(15-21)20(7,8)14-10-12-17(3)4/h15-17,21H,9-14H2,1-8H3
InChIKeyTUAODEJUOUEYGR-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.61
LogP ≤ 57.51
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

3-(Fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
CID 155014798
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione
CID 134879539
2,6-Ditert-butyl-3,7-dimethyloct-6-ene-1-thiol
CID 88286025
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
3-[1-(2-Ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol
CID 123195932
[1-Methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol
CID 123264532
11,11-Dimethyl-3-methylidenecyclotridecane-1-thiol
CID 123763613
6,18-Dimethylnonadec-18-ene-9-thiol
CID 123829978
2,2-Dimethyl-5-methylideneoctane-3-thiol
CID 126513944
(3Z)-2,2,9,9-tetramethyl-4-methylidene-3-(methylsulfanylmethylidene)decane
CID 126549568
(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol
CID 129259906

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol?
The IUPAC name of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol (CID 134933104) is 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol.
What is the SMILES notation for 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol?
The canonical SMILES for 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol is CC(C)CCCC(C)(C)C(=CS)C(C)(C)CCCC(C)C.
What is the InChIKey of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol?
The InChIKey is TUAODEJUOUEYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40S/c1-16(2)11-9-13-19(5,6)18(15-21)20(7,8)14-10-12-17(3)4/h15-17,21H,9-14H2,1-8H3.
What are the key properties of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol?
2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol has a molecular weight of 312.61 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol is sourced from PubChem (CID 134933104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).