1,2-dichloro-4-propan-2-ylsulfanylbenzene

C9H10Cl2S — CID 59882028

IUPAC1,2-dichloro-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2S/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6H,1-2H3
InChIKeySHXKTNLCDCTZPW-UHFFFAOYSA-N
MW221.15 g/mol
LogP4.49
Rot. Bonds2

About 1,2-dichloro-4-propan-2-ylsulfanylbenzene

1,2-dichloro-4-propan-2-ylsulfanylbenzene (PubChem CID 59882028) has the molecular formula C9H10Cl2S and a molecular weight of 221.15 g/mol. Its IUPAC name is 1,2-dichloro-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1,2-dichloro-4-propan-2-ylsulfanylbenzene
PubChem CID59882028
Molecular FormulaC9H10Cl2S
Molecular Weight221.15 g/mol
Exact Mass219.99
IUPAC Name1,2-dichloro-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2S/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6H,1-2H3
InChIKeySHXKTNLCDCTZPW-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.15
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1,2-dichloro-4-propan-2-ylsulfanylbenzene (CID 59882028) is 1,2-dichloro-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1,2-dichloro-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1,2-dichloro-4-propan-2-ylsulfanylbenzene is CC(C)Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-propan-2-ylsulfanylbenzene?
The InChIKey is SHXKTNLCDCTZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2S/c1-6(2)12-7-3-4-8(10)9(11)5-7/h3-6H,1-2H3.
What are the key properties of 1,2-dichloro-4-propan-2-ylsulfanylbenzene?
1,2-dichloro-4-propan-2-ylsulfanylbenzene has a molecular weight of 221.15 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 59882028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).