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

C20H38S — CID 134879539

IUPAC2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione
SMILESCC(C)CCCC(C)(C)C(=C=S)C(C)(C)CCCC(C)C
InChIInChI=1S/C20H38S/c1-16(2)11-9-13-19(5,6)18(15-21)20(7,8)14-10-12-17(3)4/h16-17H,9-14H2,1-8H3
InChIKeyWKYYKVVOCODQBV-UHFFFAOYSA-N
MW310.59 g/mol
LogP7.22
Rot. Bonds10

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

2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione (PubChem CID 134879539) has the molecular formula C20H38S and a molecular weight of 310.59 g/mol. Its IUPAC name is 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione.

Molecular Properties

Compound Name2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione
PubChem CID134879539
Molecular FormulaC20H38S
Molecular Weight310.59 g/mol
Exact Mass310.27
IUPAC Name2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione
SMILESCC(C)CCCC(C)(C)C(=C=S)C(C)(C)CCCC(C)C
InChIInChI=1S/C20H38S/c1-16(2)11-9-13-19(5,6)18(15-21)20(7,8)14-10-12-17(3)4/h16-17H,9-14H2,1-8H3
InChIKeyWKYYKVVOCODQBV-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-thiol
CID 134933104
8,12-Dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione
CID 19038964
14,18-Dimethylidene-16,16-bis(2-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
CID 19038965
7,13-Dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione
CID 57180361
13,19-Dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
CID 57309074
3-[1-(2-Ethylbutyl)cyclohexyl]-2-methylbut-3-ene-2-thiol
CID 123195932
4,9,10-Trimethyl-7-methylidene-3-propylundec-10-ene-2-thione
CID 130242111
3,3,5,6,8,10,12,12,14-Nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione
CID 135192275
4-(2-Tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione
CID 135226162
3,8,9,11,11,12-Hexamethyl-8-prop-1-en-2-yltridecane-5-thione
CID 138480349

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione?
The IUPAC name of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione (CID 134879539) is 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione.
What is the SMILES notation for 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione?
The canonical SMILES for 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione is CC(C)CCCC(C)(C)C(=C=S)C(C)(C)CCCC(C)C.
What is the InChIKey of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione?
The InChIKey is WKYYKVVOCODQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38S/c1-16(2)11-9-13-19(5,6)18(15-21)20(7,8)14-10-12-17(3)4/h16-17H,9-14H2,1-8H3.
What are the key properties of 2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione?
2-(2,6-dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thione has a molecular weight of 310.59 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 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-thione is sourced from PubChem (CID 134879539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).