3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol

C13H19NS — CID 115224838

IUPAC3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol
SMILESSCCCNCc1ccc2c(c1)CCC2
InChIInChI=1S/C13H19NS/c15-8-2-7-14-10-11-5-6-12-3-1-4-13(12)9-11/h5-6,9,14-15H,1-4,7-8,10H2
InChIKeyAQWHZAOORXZMJZ-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.58
Rot. Bonds5

About 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol

3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol (PubChem CID 115224838) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol
PubChem CID115224838
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol
SMILESSCCCNCc1ccc2c(c1)CCC2
InChIInChI=1S/C13H19NS/c15-8-2-7-14-10-11-5-6-12-3-1-4-13(12)9-11/h5-6,9,14-15H,1-4,7-8,10H2
InChIKeyAQWHZAOORXZMJZ-UHFFFAOYSA-N
XLogP2.58
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)butan-1-amine
CID 106844899
5-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)pentan-1-amine
CID 107319955
N-(2,3-dihydro-1H-inden-5-ylmethyl)propan-1-amine
CID 43163737
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propoxypropan-1-amine
CID 82943032
N-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)ethane-1,2-diamine
CID 115195816
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115660085
(E)-N-(2,3-dihydro-1H-inden-5-ylmethyl)pent-3-en-1-amine
CID 115660114
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
CID 115225322
2-(2-chloroethoxy)-N-(2,3-dihydro-1H-inden-5-ylmethyl)ethanamine
CID 65024077
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,2,2-trifluoroethanamine
CID 60997427
N-[[3-(2,3-dihydro-1H-inden-5-yl)phenyl]methyl]propan-1-amine
CID 63428115

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol (CID 115224838) is 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol is SCCCNCc1ccc2c(c1)CCC2.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol?
The InChIKey is AQWHZAOORXZMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c15-8-2-7-14-10-11-5-6-12-3-1-4-13(12)9-11/h5-6,9,14-15H,1-4,7-8,10H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol?
3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol has a molecular weight of 221.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol is sourced from PubChem (CID 115224838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).