4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol

C13H26S — CID 138690112

IUPAC4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol
SMILESC=C(CC(C)(C)C)C(C)(C)CC(C)S
InChIInChI=1S/C13H26S/c1-10(8-12(3,4)5)13(6,7)9-11(2)14/h11,14H,1,8-9H2,2-7H3
InChIKeyCIUPSKDNUOKOSP-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.71
Rot. Bonds4

About 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol

4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol (PubChem CID 138690112) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol.

Molecular Properties

Compound Name4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol
PubChem CID138690112
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol
SMILESC=C(CC(C)(C)C)C(C)(C)CC(C)S
InChIInChI=1S/C13H26S/c1-10(8-12(3,4)5)13(6,7)9-11(2)14/h11,14H,1,8-9H2,2-7H3
InChIKeyCIUPSKDNUOKOSP-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.71
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

3-(Fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
CID 155014798
4-(1-Fluoroethyl)-4,5-dimethylhex-5-ene-1-thiol
CID 166941864
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-Tert-butyl-4-(methylsulfanylmethylidene)cyclohexane
CID 11084824
t-Butyl-neopentyl-dithiol-thione
CID 129819129
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
3-(6,6-Dimethyl-5-methylideneheptyl)dithiolane
CID 58218959
(3R)-3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
CID 58416612
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
2,9-Dimethyldec-9-ene-1-thiol
CID 89093677
(2,6,6-Trimethylcyclohexen-1-yl)methanethiol
CID 89119996

Frequently Asked Questions

What is the IUPAC name of 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol?
The IUPAC name of 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol (CID 138690112) is 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol.
What is the SMILES notation for 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol?
The canonical SMILES for 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol is C=C(CC(C)(C)C)C(C)(C)CC(C)S.
What is the InChIKey of 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol?
The InChIKey is CIUPSKDNUOKOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-10(8-12(3,4)5)13(6,7)9-11(2)14/h11,14H,1,8-9H2,2-7H3.
What are the key properties of 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol?
4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol has a molecular weight of 214.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,7-tetramethyl-5-methylideneoctane-2-thiol is sourced from PubChem (CID 138690112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).