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

C13H19NOS — CID 79133970

IUPAC3-[3-(oxolan-2-yl)propylsulfanyl]aniline
SMILESNc1cccc(SCCCC2CCCO2)c1
InChIInChI=1S/C13H19NOS/c14-11-4-1-7-13(10-11)16-9-3-6-12-5-2-8-15-12/h1,4,7,10,12H,2-3,5-6,8-9,14H2
InChIKeyBHCRPIARVRPMSW-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.32
Rot. Bonds5

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

3-[3-(oxolan-2-yl)propylsulfanyl]aniline (PubChem CID 79133970) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-[3-(oxolan-2-yl)propylsulfanyl]aniline.

Molecular Properties

Compound Name3-[3-(oxolan-2-yl)propylsulfanyl]aniline
PubChem CID79133970
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-[3-(oxolan-2-yl)propylsulfanyl]aniline
SMILESNc1cccc(SCCCC2CCCO2)c1
InChIInChI=1S/C13H19NOS/c14-11-4-1-7-13(10-11)16-9-3-6-12-5-2-8-15-12/h1,4,7,10,12H,2-3,5-6,8-9,14H2
InChIKeyBHCRPIARVRPMSW-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.32
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-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
N-ethyl-1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethanamine
CID 65165461
N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165463
6-[3-(oxolan-2-yl)propylsulfanyl]pyridin-3-amine
CID 65160816
3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65160977
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
3-amino-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915842
N-[1-[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165516
1-(3-chlorophenyl)sulfanyl-N-methyl-5-(oxolan-2-yl)pentan-2-amine
CID 66146011
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
3-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 61276101

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxolan-2-yl)propylsulfanyl]aniline?
The IUPAC name of 3-[3-(oxolan-2-yl)propylsulfanyl]aniline (CID 79133970) is 3-[3-(oxolan-2-yl)propylsulfanyl]aniline.
What is the SMILES notation for 3-[3-(oxolan-2-yl)propylsulfanyl]aniline?
The canonical SMILES for 3-[3-(oxolan-2-yl)propylsulfanyl]aniline is Nc1cccc(SCCCC2CCCO2)c1.
What is the InChIKey of 3-[3-(oxolan-2-yl)propylsulfanyl]aniline?
The InChIKey is BHCRPIARVRPMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-11-4-1-7-13(10-11)16-9-3-6-12-5-2-8-15-12/h1,4,7,10,12H,2-3,5-6,8-9,14H2.
What are the key properties of 3-[3-(oxolan-2-yl)propylsulfanyl]aniline?
3-[3-(oxolan-2-yl)propylsulfanyl]aniline has a molecular weight of 237.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxolan-2-yl)propylsulfanyl]aniline is sourced from PubChem (CID 79133970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).