3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline

C13H19NOS — CID 115887989

IUPAC3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline
SMILESCCSc1cccc(NCC2CCOC2)c1
InChIInChI=1S/C13H19NOS/c1-2-16-13-5-3-4-12(8-13)14-9-11-6-7-15-10-11/h3-5,8,11,14H,2,6-7,9-10H2,1H3
InChIKeyCGWWMUJZDDOSGQ-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.25
Rot. Bonds5

About 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline

3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline (PubChem CID 115887989) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline
PubChem CID115887989
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline
SMILESCCSc1cccc(NCC2CCOC2)c1
InChIInChI=1S/C13H19NOS/c1-2-16-13-5-3-4-12(8-13)14-9-11-6-7-15-10-11/h3-5,8,11,14H,2,6-7,9-10H2,1H3
InChIKeyCGWWMUJZDDOSGQ-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methoxymethyl)-N-(oxolan-3-ylmethyl)aniline
CID 43672256
N-[3-(oxolan-3-ylmethylamino)phenyl]methanesulfonamide
CID 43208091
3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
3,4-diethoxy-N-(oxolan-3-ylmethyl)aniline
CID 43193089
3-(2-methylpropoxy)-N-(oxolan-3-ylmethyl)aniline
CID 54864333
2-[3-(oxolan-3-ylmethylamino)phenoxy]acetonitrile
CID 43721253
N-(oxolan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)aniline
CID 43738881
3-fluoro-4-methylsulfanyl-N-(oxolan-3-ylmethyl)aniline
CID 115887991
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
CID 43716317
4-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62824000
N-(3-ethylsulfanylphenyl)morpholine-3-carboxamide
CID 119787005
2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine
CID 43746507

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline (CID 115887989) is 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline is CCSc1cccc(NCC2CCOC2)c1.
What is the InChIKey of 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is CGWWMUJZDDOSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-16-13-5-3-4-12(8-13)14-9-11-6-7-15-10-11/h3-5,8,11,14H,2,6-7,9-10H2,1H3.
What are the key properties of 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline?
3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 237.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 115887989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).