3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline

C14H21NS — CID 107131296

IUPAC3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
SMILESCC(C)c1cccc(NCC2CCSC2)c1
InChIInChI=1S/C14H21NS/c1-11(2)13-4-3-5-14(8-13)15-9-12-6-7-16-10-12/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3
InChIKeyQODIGUHJPRQDBW-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.97
Rot. Bonds4

About 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline

3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131296) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131296
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
SMILESCC(C)c1cccc(NCC2CCSC2)c1
InChIInChI=1S/C14H21NS/c1-11(2)13-4-3-5-14(8-13)15-9-12-6-7-16-10-12/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3
InChIKeyQODIGUHJPRQDBW-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline
CID 107131555
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
N-methyl-3-(thiolan-3-ylmethylamino)benzamide
CID 107131272
N-(3-propan-2-ylphenyl)thiolan-3-amine
CID 43204585
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline (CID 107131296) is 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline is CC(C)c1cccc(NCC2CCSC2)c1.
What is the InChIKey of 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is QODIGUHJPRQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11(2)13-4-3-5-14(8-13)15-9-12-6-7-16-10-12/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline?
3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 235.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).