3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline

C13H18ClNOS — CID 65161030

IUPAC3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
SMILESNc1ccc(SCCCC2CCCO2)c(Cl)c1
InChIInChI=1S/C13H18ClNOS/c14-12-9-10(15)5-6-13(12)17-8-2-4-11-3-1-7-16-11/h5-6,9,11H,1-4,7-8,15H2
InChIKeyRJSIRRQXZNUJIK-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.97
Rot. Bonds5

About 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline

3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline (PubChem CID 65161030) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
PubChem CID65161030
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
SMILESNc1ccc(SCCCC2CCCO2)c(Cl)c1
InChIInChI=1S/C13H18ClNOS/c14-12-9-10(15)5-6-13(12)17-8-2-4-11-3-1-7-16-11/h5-6,9,11H,1-4,7-8,15H2
InChIKeyRJSIRRQXZNUJIK-UHFFFAOYSA-N
XLogP3.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 79133970
3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65160977
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
6-[3-(oxolan-2-yl)propylsulfanyl]pyridin-3-amine
CID 65160816
4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79528225
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
CID 43305535
3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
CID 65166403
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
1-(2-chlorophenyl)sulfanyl-5-(oxolan-2-yl)pentan-2-amine
CID 66141385
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline (CID 65161030) is 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline is Nc1ccc(SCCCC2CCCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline?
The InChIKey is RJSIRRQXZNUJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-12-9-10(15)5-6-13(12)17-8-2-4-11-3-1-7-16-11/h5-6,9,11H,1-4,7-8,15H2.
What are the key properties of 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline?
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline has a molecular weight of 271.81 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline is sourced from PubChem (CID 65161030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).