2-chloro-4-propan-2-ylsulfanylbenzonitrile

C10H10ClNS — CID 62948845

IUPAC2-chloro-4-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H10ClNS/c1-7(2)13-9-4-3-8(6-12)10(11)5-9/h3-5,7H,1-2H3
InChIKeyBUHUFRXXPQDMOG-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.71
Rot. Bonds2

About 2-chloro-4-propan-2-ylsulfanylbenzonitrile

2-chloro-4-propan-2-ylsulfanylbenzonitrile (PubChem CID 62948845) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 2-chloro-4-propan-2-ylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-propan-2-ylsulfanylbenzonitrile
PubChem CID62948845
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name2-chloro-4-propan-2-ylsulfanylbenzonitrile
SMILESCC(C)Sc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H10ClNS/c1-7(2)13-9-4-3-8(6-12)10(11)5-9/h3-5,7H,1-2H3
InChIKeyBUHUFRXXPQDMOG-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propan-2-ylsulfanylbenzonitrile?
The IUPAC name of 2-chloro-4-propan-2-ylsulfanylbenzonitrile (CID 62948845) is 2-chloro-4-propan-2-ylsulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-4-propan-2-ylsulfanylbenzonitrile?
The canonical SMILES for 2-chloro-4-propan-2-ylsulfanylbenzonitrile is CC(C)Sc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-propan-2-ylsulfanylbenzonitrile?
The InChIKey is BUHUFRXXPQDMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c1-7(2)13-9-4-3-8(6-12)10(11)5-9/h3-5,7H,1-2H3.
What are the key properties of 2-chloro-4-propan-2-ylsulfanylbenzonitrile?
2-chloro-4-propan-2-ylsulfanylbenzonitrile has a molecular weight of 211.72 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propan-2-ylsulfanylbenzonitrile is sourced from PubChem (CID 62948845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).