2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline

C12H17ClN2S — CID 69225098

IUPAC2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline
SMILESCN1CCC(Sc2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2S/c1-15-6-4-9(5-7-15)16-10-2-3-12(14)11(13)8-10/h2-3,8-9H,4-7,14H2,1H3
InChIKeyYKXITOVESXLJHI-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.11
Rot. Bonds2

About 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline

2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline (PubChem CID 69225098) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline.

Molecular Properties

Compound Name2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline
PubChem CID69225098
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline
SMILESCN1CCC(Sc2ccc(N)c(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2S/c1-15-6-4-9(5-7-15)16-10-2-3-12(14)11(13)8-10/h2-3,8-9H,4-7,14H2,1H3
InChIKeyYKXITOVESXLJHI-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The IUPAC name of 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline (CID 69225098) is 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline.
What is the SMILES notation for 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The canonical SMILES for 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline is CN1CCC(Sc2ccc(N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
The InChIKey is YKXITOVESXLJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-15-6-4-9(5-7-15)16-10-2-3-12(14)11(13)8-10/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline?
2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline has a molecular weight of 256.80 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline is sourced from PubChem (CID 69225098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).