1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene

C12H18S2 — CID 129072158

IUPAC1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene
SMILESCSSCc1ccccc1CC(C)C
InChIInChI=1S/C12H18S2/c1-10(2)8-11-6-4-5-7-12(11)9-14-13-3/h4-7,10H,8-9H2,1-3H3
InChIKeyJXZUGBWGBIOIHP-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.40
Rot. Bonds5

About 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene

1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene (PubChem CID 129072158) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene
PubChem CID129072158
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene
SMILESCSSCc1ccccc1CC(C)C
InChIInChI=1S/C12H18S2/c1-10(2)8-11-6-4-5-7-12(11)9-14-13-3/h4-7,10H,8-9H2,1-3H3
InChIKeyJXZUGBWGBIOIHP-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
ethane;1-(2-methylpropyl)-2-methylsulfanylbenzene
CID 177025711
azane;[2-(2-methylpropyl)phenyl]methanamine
CID 174953175
1-benzylsulfanyl-2-(2-methylpropyl)benzene
CID 57222449
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
cesium 2-[2-(2-methylpropyl)phenyl]ethanolate
CID 145237019
N-[[2-(2-methylpropyl)phenyl]methyl]ethanamine
CID 63887722
2-(2-methylpropyl)phenol;propane
CID 158609255
bis[2-(2-methylpropyl)phenyl]phosphane
CID 69478192
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
1-(2-methylpropyl)-2-(phenoxymethyl)benzene
CID 173253706
S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate
CID 126559492

Frequently Asked Questions

What is the IUPAC name of 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene?
The IUPAC name of 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene (CID 129072158) is 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene is CSSCc1ccccc1CC(C)C.
What is the InChIKey of 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene?
The InChIKey is JXZUGBWGBIOIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-10(2)8-11-6-4-5-7-12(11)9-14-13-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene?
1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene has a molecular weight of 226.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene is sourced from PubChem (CID 129072158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).