N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline

C14H21NOS — CID 107756872

IUPACN-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
SMILESCC1OCCC1SCCCNc1ccccc1
InChIInChI=1S/C14H21NOS/c1-12-14(8-10-16-12)17-11-5-9-15-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3
InChIKeyKGJYZDUSDQTTES-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.40
Rot. Bonds6

About N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline

N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline (PubChem CID 107756872) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline.

Molecular Properties

Compound NameN-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
PubChem CID107756872
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
SMILESCC1OCCC1SCCCNc1ccccc1
InChIInChI=1S/C14H21NOS/c1-12-14(8-10-16-12)17-11-5-9-15-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3
InChIKeyKGJYZDUSDQTTES-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyloxolan-3-yl)sulfanyl-N-propylbutan-1-amine
CID 107756866
3-(2-methyloxolan-3-yl)sulfanylpropan-1-amine
CID 58684021
4-(2-methyloxolan-3-yl)sulfanylbutan-1-ol
CID 107751769
3-(5-bromopentylsulfanyl)-2-methyloxolane
CID 107746808
2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754855
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807
N-methyl-5-(2-methyloxolan-3-yl)sulfanylpentan-2-amine
CID 107762587
2-amino-3-(2-methyloxolan-3-yl)sulfanyl-2-phenylpropan-1-ol
CID 107764604
3-(2-chloroethylsulfanyl)-2-methyloxolane
CID 107746824
2-(2-methyloxolan-3-yl)sulfanylethanol
CID 103847375
4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 103847347
N-[2-(oxan-4-ylsulfanyl)ethyl]aniline
CID 62990711

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline?
The IUPAC name of N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline (CID 107756872) is N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline.
What is the SMILES notation for N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline?
The canonical SMILES for N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline is CC1OCCC1SCCCNc1ccccc1.
What is the InChIKey of N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline?
The InChIKey is KGJYZDUSDQTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-12-14(8-10-16-12)17-11-5-9-15-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3.
What are the key properties of N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline?
N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline has a molecular weight of 251.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline is sourced from PubChem (CID 107756872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).