1,2,3-trimethyl-5-propylsulfanylbenzene

C12H18S — CID 163979766

IUPAC1,2,3-trimethyl-5-propylsulfanylbenzene
SMILESCCCSc1cc(C)c(C)c(C)c1
InChIInChI=1S/C12H18S/c1-5-6-13-12-7-9(2)11(4)10(3)8-12/h7-8H,5-6H2,1-4H3
InChIKeySXIZFKAFAARUSR-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.11
Rot. Bonds3

About 1,2,3-trimethyl-5-propylsulfanylbenzene

1,2,3-trimethyl-5-propylsulfanylbenzene (PubChem CID 163979766) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-propylsulfanylbenzene.

Molecular Properties

Compound Name1,2,3-trimethyl-5-propylsulfanylbenzene
PubChem CID163979766
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1,2,3-trimethyl-5-propylsulfanylbenzene
SMILESCCCSc1cc(C)c(C)c(C)c1
InChIInChI=1S/C12H18S/c1-5-6-13-12-7-9(2)11(4)10(3)8-12/h7-8H,5-6H2,1-4H3
InChIKeySXIZFKAFAARUSR-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

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Benzene, 1-(ethylthio)-3-methyl-
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Propyl P-tolyl sulfide
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Benzene, 1-methyl-3-(2-propenylthio)-
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Benzene, 1-methyl-4-((1-methylethyl)thio)-
CID 139846
Allyl(4-methylphenyl) sulfide
CID 232029
2-(Octadecylsulfanyl)naphthalene
CID 287482
1-(Methylsulfanyl)-4-(propan-2-yl)benzene
CID 252314

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5-propylsulfanylbenzene?
The IUPAC name of 1,2,3-trimethyl-5-propylsulfanylbenzene (CID 163979766) is 1,2,3-trimethyl-5-propylsulfanylbenzene.
What is the SMILES notation for 1,2,3-trimethyl-5-propylsulfanylbenzene?
The canonical SMILES for 1,2,3-trimethyl-5-propylsulfanylbenzene is CCCSc1cc(C)c(C)c(C)c1.
What is the InChIKey of 1,2,3-trimethyl-5-propylsulfanylbenzene?
The InChIKey is SXIZFKAFAARUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-5-6-13-12-7-9(2)11(4)10(3)8-12/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,2,3-trimethyl-5-propylsulfanylbenzene?
1,2,3-trimethyl-5-propylsulfanylbenzene has a molecular weight of 194.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-propylsulfanylbenzene is sourced from PubChem (CID 163979766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).