N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline

C14H19NOS — CID 82835441

IUPACN-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCC1CCCO1
InChIInChI=1S/C14H19NOS/c1-2-10-17-14-8-4-3-7-13(14)15-11-12-6-5-9-16-12/h2-4,7-8,12,15H,1,5-6,9-11H2
InChIKeyMCTCLTIRWDGCSV-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.56
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline

N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline (PubChem CID 82835441) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline
PubChem CID82835441
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCC1CCCO1
InChIInChI=1S/C14H19NOS/c1-2-10-17-14-8-4-3-7-13(14)15-11-12-6-5-9-16-12/h2-4,7-8,12,15H,1,5-6,9-11H2
InChIKeyMCTCLTIRWDGCSV-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
N-[2-(oxolan-2-ylmethylamino)phenyl]methanesulfonamide
CID 82835843
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
CID 104952378
N-(oxolan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 82833696
2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 175517445
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline
CID 64747196
2-N,2-N-dimethyl-3-N-(oxolan-2-ylmethyl)pyridine-2,3-diamine
CID 82834810
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
N,N-dimethyl-N'-(oxolan-2-ylmethyl)-1-phenylethane-1,2-diamine
CID 78914378

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline (CID 82835441) is N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline?
The InChIKey is MCTCLTIRWDGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-10-17-14-8-4-3-7-13(14)15-11-12-6-5-9-16-12/h2-4,7-8,12,15H,1,5-6,9-11H2.
What are the key properties of N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline?
N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline has a molecular weight of 249.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 82835441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).