2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline

C12H16ClNOS — CID 106494229

IUPAC2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
SMILESNc1cc(CSCC2CCCO2)ccc1Cl
InChIInChI=1S/C12H16ClNOS/c13-11-4-3-9(6-12(11)14)7-16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyQSNXDWYSHQUXMC-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.33
Rot. Bonds4

About 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline

2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline (PubChem CID 106494229) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
PubChem CID106494229
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
SMILESNc1cc(CSCC2CCCO2)ccc1Cl
InChIInChI=1S/C12H16ClNOS/c13-11-4-3-9(6-12(11)14)7-16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyQSNXDWYSHQUXMC-UHFFFAOYSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(cyclopentylmethylsulfanylmethyl)aniline
CID 63119411
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
[2-nitro-4-(oxolan-2-ylmethylsulfanylmethyl)phenyl]hydrazine
CID 106495807
3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106494594
5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 112815278
N'-hydroxy-2-methoxy-4-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106791859
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
2-chloro-5-(oxetan-3-ylsulfanylmethyl)aniline
CID 79327385
3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597
N-ethyl-2-nitro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106495759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
The IUPAC name of 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline (CID 106494229) is 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline is Nc1cc(CSCC2CCCO2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
The InChIKey is QSNXDWYSHQUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c13-11-4-3-9(6-12(11)14)7-16-8-10-2-1-5-15-10/h3-4,6,10H,1-2,5,7-8,14H2.
What are the key properties of 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline?
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline has a molecular weight of 257.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline is sourced from PubChem (CID 106494229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).