1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene

C10H13ClS — CID 142329867

IUPAC1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene
SMILESCSc1c(Cl)cccc1C(C)C
InChIInChI=1S/C10H13ClS/c1-7(2)8-5-4-6-9(11)10(8)12-3/h4-7H,1-3H3
InChIKeyKBADESSGOAHFNL-UHFFFAOYSA-N
MW200.73 g/mol
LogP4.19
Rot. Bonds2

About 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene

1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene (PubChem CID 142329867) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene
PubChem CID142329867
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene
SMILESCSc1c(Cl)cccc1C(C)C
InChIInChI=1S/C10H13ClS/c1-7(2)8-5-4-6-9(11)10(8)12-3/h4-7H,1-3H3
InChIKeyKBADESSGOAHFNL-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene (CID 142329867) is 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene is CSc1c(Cl)cccc1C(C)C.
What is the InChIKey of 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene?
The InChIKey is KBADESSGOAHFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c1-7(2)8-5-4-6-9(11)10(8)12-3/h4-7H,1-3H3.
What are the key properties of 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene?
1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene has a molecular weight of 200.73 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene is sourced from PubChem (CID 142329867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).