2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane

C17H34S — CID 129256920

IUPAC2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane
SMILESC=C(CCC(C)(C)C)CC(C)(C)SCC(C)(C)C
InChIInChI=1S/C17H34S/c1-14(10-11-15(2,3)4)12-17(8,9)18-13-16(5,6)7/h1,10-13H2,2-9H3
InChIKeyBTHBKWPBTFWHSA-UHFFFAOYSA-N
MW270.53 g/mol
LogP6.32
Rot. Bonds6

About 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane

2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane (PubChem CID 129256920) has the molecular formula C17H34S and a molecular weight of 270.53 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane
PubChem CID129256920
Molecular FormulaC17H34S
Molecular Weight270.53 g/mol
Exact Mass270.24
IUPAC Name2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane
SMILESC=C(CCC(C)(C)C)CC(C)(C)SCC(C)(C)C
InChIInChI=1S/C17H34S/c1-14(10-11-15(2,3)4)12-17(8,9)18-13-16(5,6)7/h1,10-13H2,2-9H3
InChIKeyBTHBKWPBTFWHSA-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.53
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(2-methylprop-1-enylsulfanyl)undecane
CID 19688836
3-(3,3-Dimethylbutan-2-ylsulfanyl)-2,4,4-trimethylpent-1-ene
CID 57660034
2-(6,6-Dimethyl-5-methylideneheptyl)thiolane
CID 58218963
(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane
CID 58348948
2,4,5,5-Tetramethyl-6-methylidene-2-methylsulfanyl-4-propyloctane
CID 59440411
3-Butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
CID 89226706
1-[2-(Tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane
CID 89228341
2-(Tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
CID 89228342
1-Tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane
CID 89345082
2-Ethyl-4-methyl-4-(3-methylbut-3-enyl)thiane
CID 90827578
1-Methyl-2-propan-2-yl-3-prop-1-en-2-yl-1-[3-(3,3,4-trimethylpentylsulfanyl)propyl]cyclopropane
CID 91337728
3-Methyl-3-pent-1-en-2-ylthiane
CID 123892927

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane?
The IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane (CID 129256920) is 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane is C=C(CCC(C)(C)C)CC(C)(C)SCC(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane?
The InChIKey is BTHBKWPBTFWHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34S/c1-14(10-11-15(2,3)4)12-17(8,9)18-13-16(5,6)7/h1,10-13H2,2-9H3.
What are the key properties of 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane?
2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane has a molecular weight of 270.53 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanyl)-2,7,7-trimethyl-4-methylideneoctane is sourced from PubChem (CID 129256920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).