3-ethyl-N-(thiolan-3-ylmethyl)aniline

C13H19NS — CID 107131230

IUPAC3-ethyl-N-(thiolan-3-ylmethyl)aniline
SMILESCCc1cccc(NCC2CCSC2)c1
InChIInChI=1S/C13H19NS/c1-2-11-4-3-5-13(8-11)14-9-12-6-7-15-10-12/h3-5,8,12,14H,2,6-7,9-10H2,1H3
InChIKeyASTGIGZFTCPKOA-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.41
Rot. Bonds4

About 3-ethyl-N-(thiolan-3-ylmethyl)aniline

3-ethyl-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131230) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-ethyl-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethyl-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131230
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-ethyl-N-(thiolan-3-ylmethyl)aniline
SMILESCCc1cccc(NCC2CCSC2)c1
InChIInChI=1S/C13H19NS/c1-2-11-4-3-5-13(8-11)14-9-12-6-7-15-10-12/h3-5,8,12,14H,2,6-7,9-10H2,1H3
InChIKeyASTGIGZFTCPKOA-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
CID 107131296
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858
N-methyl-3-(thiolan-3-ylmethylamino)benzamide
CID 107131272
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
3-ethyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 131186122
2-ethyl-6-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131832
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
3-[3-(thiolan-3-ylmethylamino)phenyl]-1,3-oxazolidin-2-one
CID 107131674

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3-ethyl-N-(thiolan-3-ylmethyl)aniline (CID 107131230) is 3-ethyl-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-ethyl-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3-ethyl-N-(thiolan-3-ylmethyl)aniline is CCc1cccc(NCC2CCSC2)c1.
What is the InChIKey of 3-ethyl-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is ASTGIGZFTCPKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-2-11-4-3-5-13(8-11)14-9-12-6-7-15-10-12/h3-5,8,12,14H,2,6-7,9-10H2,1H3.
What are the key properties of 3-ethyl-N-(thiolan-3-ylmethyl)aniline?
3-ethyl-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 221.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).