3-chloro-2-propan-2-ylsulfanylaniline

C9H12ClNS — CID 2735747

IUPAC3-chloro-2-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1c(N)cccc1Cl
InChIInChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
InChIKeyHJYRCWDQTVQNJV-UHFFFAOYSA-N
MW201.72 g/mol
LogP3.42
Rot. Bonds2

About 3-chloro-2-propan-2-ylsulfanylaniline

3-chloro-2-propan-2-ylsulfanylaniline (PubChem CID 2735747) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 3-chloro-2-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-2-propan-2-ylsulfanylaniline
PubChem CID2735747
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name3-chloro-2-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1c(N)cccc1Cl
InChIInChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
InChIKeyHJYRCWDQTVQNJV-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-propan-2-ylsulfanylaniline?
The IUPAC name of 3-chloro-2-propan-2-ylsulfanylaniline (CID 2735747) is 3-chloro-2-propan-2-ylsulfanylaniline.
What is the SMILES notation for 3-chloro-2-propan-2-ylsulfanylaniline?
The canonical SMILES for 3-chloro-2-propan-2-ylsulfanylaniline is CC(C)Sc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-propan-2-ylsulfanylaniline?
The InChIKey is HJYRCWDQTVQNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3.
What are the key properties of 3-chloro-2-propan-2-ylsulfanylaniline?
3-chloro-2-propan-2-ylsulfanylaniline has a molecular weight of 201.72 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-propan-2-ylsulfanylaniline is sourced from PubChem (CID 2735747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).