1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene

C12H18S2 — CID 21134981

IUPAC1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene
SMILESCSC(C)(C)Sc1cc(C)cc(C)c1
InChIInChI=1S/C12H18S2/c1-9-6-10(2)8-11(7-9)14-12(3,4)13-5/h6-8H,1-5H3
InChIKeyWVROFOQREKBSIQ-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.49
Rot. Bonds3

About 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene

1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene (PubChem CID 21134981) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene
PubChem CID21134981
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene
SMILESCSC(C)(C)Sc1cc(C)cc(C)c1
InChIInChI=1S/C12H18S2/c1-9-6-10(2)8-11(7-9)14-12(3,4)13-5/h6-8H,1-5H3
InChIKeyWVROFOQREKBSIQ-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene?
The IUPAC name of 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene (CID 21134981) is 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene?
The canonical SMILES for 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene is CSC(C)(C)Sc1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene?
The InChIKey is WVROFOQREKBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-9-6-10(2)8-11(7-9)14-12(3,4)13-5/h6-8H,1-5H3.
What are the key properties of 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene?
1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene has a molecular weight of 226.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylsulfanylpropan-2-ylsulfanyl)benzene is sourced from PubChem (CID 21134981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).