4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline

C12H16ClNOS — CID 79528225

IUPAC4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCCC1CCCO1
InChIInChI=1S/C12H16ClNOS/c13-9-3-4-11(14)12(8-9)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyPYJAIBIFXQUMHP-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.58
Rot. Bonds4

About 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline

4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline (PubChem CID 79528225) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
PubChem CID79528225
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESNc1ccc(Cl)cc1SCCC1CCCO1
InChIInChI=1S/C12H16ClNOS/c13-9-3-4-11(14)12(8-9)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyPYJAIBIFXQUMHP-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.58
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

5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65160977
2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline
CID 107392114
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
2-(3-chlorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79443258
1-(5-chloro-2-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993670
2-(3-chlorophenyl)-3-(oxolan-2-yl)propan-1-amine
CID 79443640
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
1-(3-chloro-4-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65167485
[1-(2,5-dichlorophenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105302010

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline (CID 79528225) is 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline is Nc1ccc(Cl)cc1SCCC1CCCO1.
What is the InChIKey of 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The InChIKey is PYJAIBIFXQUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-9-3-4-11(14)12(8-9)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2.
What are the key properties of 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline has a molecular weight of 257.79 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 79528225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).