3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline

C10H14ClNO2S2 — CID 43807883

IUPAC3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
SMILESCCS(=O)(=O)CCSc1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNO2S2/c1-2-16(13,14)7-6-15-10-8(11)4-3-5-9(10)12/h3-5H,2,6-7,12H2,1H3
InChIKeyBYMQHHMVFFPITR-UHFFFAOYSA-N
MW279.81 g/mol
LogP2.45
Rot. Bonds5

About 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline

3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline (PubChem CID 43807883) has the molecular formula C10H14ClNO2S2 and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
PubChem CID43807883
Molecular FormulaC10H14ClNO2S2
Molecular Weight279.81 g/mol
Exact Mass279.02
IUPAC Name3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
SMILESCCS(=O)(=O)CCSc1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNO2S2/c1-2-16(13,14)7-6-15-10-8(11)4-3-5-9(10)12/h3-5H,2,6-7,12H2,1H3
InChIKeyBYMQHHMVFFPITR-UHFFFAOYSA-N
XLogP2.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
CID 115551296
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
CID 43304710
3-chloro-2-(3,3-diethoxypropylsulfanyl)aniline
CID 81094394
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
CID 63891216
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
5-(2-amino-6-chlorophenyl)sulfanylpentanenitrile
CID 43304467
hydrazinyl 3-(2-amino-6-chlorophenyl)sulfanylpropanoate
CID 66338067
3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81186140
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
3-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 43304729

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline (CID 43807883) is 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline is CCS(=O)(=O)CCSc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline?
The InChIKey is BYMQHHMVFFPITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S2/c1-2-16(13,14)7-6-15-10-8(11)4-3-5-9(10)12/h3-5H,2,6-7,12H2,1H3.
What are the key properties of 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline?
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline has a molecular weight of 279.81 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline is sourced from PubChem (CID 43807883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).