(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine

C13H20N2S — CID 22689711

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine
SMILESCSCC[C@H](N)CN1CCc2ccccc21
InChIInChI=1S/C13H20N2S/c1-16-9-7-12(14)10-15-8-6-11-4-2-3-5-13(11)15/h2-5,12H,6-10,14H2,1H3/t12-/m0/s1
InChIKeyDVCACWHGRLBTAW-LBPRGKRZSA-N
MW236.38 g/mol
LogP2.13
Rot. Bonds5

About (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine

(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine (PubChem CID 22689711) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine
PubChem CID22689711
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine
SMILESCSCC[C@H](N)CN1CCc2ccccc21
InChIInChI=1S/C13H20N2S/c1-16-9-7-12(14)10-15-8-6-11-4-2-3-5-13(11)15/h2-5,12H,6-10,14H2,1H3/t12-/m0/s1
InChIKeyDVCACWHGRLBTAW-LBPRGKRZSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-4-methylsulfanylbutanamide
CID 104908137
1-(2,3-dihydroindol-1-yl)-3,3-dimethylbutan-2-amine
CID 16790029
1-(3,4-dihydro-2H-quinolin-1-yl)-4-methoxybutan-2-amine
CID 62476969
4-(2,3-dihydroindol-1-yl)butan-2-amine
CID 60748123
3-(2,3-dihydroindol-1-yl)-2-methylpropan-1-amine
CID 43174926
1-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylbutan-2-amine
CID 114929496
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-amine
CID 81101379
1-(3-methylbutyl)-2,3-dihydroindole
CID 143815180
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine
CID 22689717
2-(2,3-dihydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanamine
CID 18070332
2-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 16780854
3-(2,3-dihydroindol-1-yl)-2-methylpropanimidamide
CID 43367984

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine (CID 22689711) is (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine is CSCC[C@H](N)CN1CCc2ccccc21.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine?
The InChIKey is DVCACWHGRLBTAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2S/c1-16-9-7-12(14)10-15-8-6-11-4-2-3-5-13(11)15/h2-5,12H,6-10,14H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine?
(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine has a molecular weight of 236.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 22689711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).