[1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol

C12H22S — CID 123264532

IUPAC[1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol
SMILESC=C1CC(CC(C)CC)C1(C)CS
InChIInChI=1S/C12H22S/c1-5-9(2)6-11-7-10(3)12(11,4)8-13/h9,11,13H,3,5-8H2,1-2,4H3
InChIKeyDMMWEEGPBPBCCD-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.93
Rot. Bonds4

About [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol

[1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol (PubChem CID 123264532) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol
PubChem CID123264532
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name[1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol
SMILESC=C1CC(CC(C)CC)C1(C)CS
InChIInChI=1S/C12H22S/c1-5-9(2)6-11-7-10(3)12(11,4)8-13/h9,11,13H,3,5-8H2,1-2,4H3
InChIKeyDMMWEEGPBPBCCD-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.93
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-((1r,5s)6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethane-1-thiol
CID 54545386
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-Tert-butyl-4-(methylsulfanylmethylidene)cyclohexane
CID 11084824
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
1,1,2-Trimethyl-4-(2-methylprop-2-enyl)cyclobutane
CID 22982998
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
2,9-Dimethyldec-9-ene-1-thiol
CID 89093677
1,1,2-Trimethyl-4-propan-2-yl-3-prop-1-en-2-ylcyclobutane
CID 91138566
2-Methyl-1-(2-methylbutan-2-yl)-3-methylidenecyclobutane
CID 91250319
1-Butan-2-yl-2-methyl-1-prop-1-en-2-ylcyclobutane
CID 123162764
1-(2,3-Dimethylbutyl)-1-methyl-2-methylidenecyclobutane
CID 123200192
1-(2,3-Dimethylbut-3-enyl)-1,2,3-trimethylcyclobutane
CID 123343186

Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol?
The IUPAC name of [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol (CID 123264532) is [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol.
What is the SMILES notation for [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol?
The canonical SMILES for [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol is C=C1CC(CC(C)CC)C1(C)CS.
What is the InChIKey of [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol?
The InChIKey is DMMWEEGPBPBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-5-9(2)6-11-7-10(3)12(11,4)8-13/h9,11,13H,3,5-8H2,1-2,4H3.
What are the key properties of [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol?
[1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol has a molecular weight of 198.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol is sourced from PubChem (CID 123264532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).