3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane

C14H23ClN2S — CID 142266599

IUPAC3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane
SMILESCC.CN1CCC(Sc2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H17ClN2S.C2H6/c1-15-6-4-10(5-7-15)16-12-3-2-9(14)8-11(12)13;1-2/h2-3,8,10H,4-7,14H2,1H3;1-2H3
InChIKeyHJOCKIMGJGYCBD-UHFFFAOYSA-N
MW286.87 g/mol
LogP4.13
Rot. Bonds2

About 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane

3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane (PubChem CID 142266599) has the molecular formula C14H23ClN2S and a molecular weight of 286.87 g/mol. Its IUPAC name is 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane.

Molecular Properties

Compound Name3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane
PubChem CID142266599
Molecular FormulaC14H23ClN2S
Molecular Weight286.87 g/mol
Exact Mass286.13
IUPAC Name3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane
SMILESCC.CN1CCC(Sc2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H17ClN2S.C2H6/c1-15-6-4-10(5-7-15)16-12-3-2-9(14)8-11(12)13;1-2/h2-3,8,10H,4-7,14H2,1H3;1-2H3
InChIKeyHJOCKIMGJGYCBD-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.87
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Aminophenyl)sulfanyl-3-chloroaniline
CID 17834549
3-Chloro-4-(methylthio)aniline
CID 78886
3-Chloro-4-(phenylsulfanyl)aniline
CID 23438083
3-Chloro-4-(ethylsulfanyl)aniline
CID 18543163
3-Chloro-4-(cyclopropylsulfanyl)aniline
CID 104138951
3-Chloro-4-propan-2-ylsulfanylaniline
CID 14973006
3-Chloro-4-(2-fluoroethylsulfanyl)aniline
CID 80694747
3-Chloro-4-(3-fluoropropylsulfanyl)aniline
CID 81107089
3-Chloro-4-[2-chloro-4-(dimethylamino)phenyl]sulfanylaniline
CID 9948702
4-Chloro-2-(1-methylpiperidin-4-yl)sulfanylaniline
CID 10735149
4-(4-Amino-2-chlorophenyl)sulfanyl-3-chloroaniline
CID 17834671
4-{[2-(Piperidin-1-yl)ethyl]sulfanyl}aniline
CID 43299413

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane?
The IUPAC name of 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane (CID 142266599) is 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane.
What is the SMILES notation for 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane?
The canonical SMILES for 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane is CC.CN1CCC(Sc2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane?
The InChIKey is HJOCKIMGJGYCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S.C2H6/c1-15-6-4-10(5-7-15)16-12-3-2-9(14)8-11(12)13;1-2/h2-3,8,10H,4-7,14H2,1H3;1-2H3.
What are the key properties of 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane?
3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane has a molecular weight of 286.87 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane is sourced from PubChem (CID 142266599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).