1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene

C12H18S — CID 13287456

IUPAC1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene
SMILESCc1cc(C)c(SC(C)C)c(C)c1
InChIInChI=1S/C12H18S/c1-8(2)13-12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3
InChIKeyWKGPXXWKUCASKA-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.11
Rot. Bonds2

About 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene

1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene (PubChem CID 13287456) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene
PubChem CID13287456
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene
SMILESCc1cc(C)c(SC(C)C)c(C)c1
InChIInChI=1S/C12H18S/c1-8(2)13-12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3
InChIKeyWKGPXXWKUCASKA-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene?
The IUPAC name of 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene (CID 13287456) is 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene is Cc1cc(C)c(SC(C)C)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene?
The InChIKey is WKGPXXWKUCASKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-8(2)13-12-10(4)6-9(3)7-11(12)5/h6-8H,1-5H3.
What are the key properties of 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene?
1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene has a molecular weight of 194.34 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 13287456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).