(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol

C11H14N2S — CID 141276823

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
SMILESN[C@H](CS)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H14N2S/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1
InChIKeyOTDJDJMRRWPYQK-VIFPVBQESA-N
MW206.31 g/mol
LogP1.97
Rot. Bonds3

About (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol

(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol (PubChem CID 141276823) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
PubChem CID141276823
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol
SMILESN[C@H](CS)Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H14N2S/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1
InChIKeyOTDJDJMRRWPYQK-VIFPVBQESA-N
XLogP1.97
TPSA41.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-3-yl)butan-2-amine
CID 8367
1-(1H-indol-3-yl)-5-iodopentan-2-amine
CID 130234748
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
CID 90360713
CID 90360713
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2R)-1-(1H-indol-3-yl)-2,4-dimethylpentan-3-amine
CID 140726561
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
[(2S)-2-amino-3-(1H-indol-3-yl)propyl] hydrogen sulfate
CID 162426255
2-fluoro-3-(1H-indol-3-yl)propan-1-amine
CID 134163133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol (CID 141276823) is (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol is N[C@H](CS)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol?
The InChIKey is OTDJDJMRRWPYQK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2S/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol?
(2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol has a molecular weight of 206.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propane-1-thiol is sourced from PubChem (CID 141276823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).