3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol

C13H19NS — CID 115224698

IUPAC3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
SMILESCN(CCCS)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H19NS/c1-14(8-3-9-15)13-7-6-11-4-2-5-12(11)10-13/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyAMIYYJCPXUGYHL-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.93
Rot. Bonds4

About 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol

3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol (PubChem CID 115224698) 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-yl(methyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
PubChem CID115224698
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
SMILESCN(CCCS)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H19NS/c1-14(8-3-9-15)13-7-6-11-4-2-5-12(11)10-13/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyAMIYYJCPXUGYHL-UHFFFAOYSA-N
XLogP2.93
TPSA3.24 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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloropropyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115215476
methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate
CID 115233351
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propanenitrile
CID 115230731
N-(methoxymethyl)-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 115258329
6-[methyl(3-sulfanylpropyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 115224727
N-ethyl-N'-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)ethane-1,2-diamine
CID 115205672
N-(methoxymethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115258314
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
N-(2,3-dihydro-1H-inden-5-yl)-N-methylazetidin-3-amine
CID 117040535
2-(2,3-dihydro-1H-inden-5-yl)-N,N-dimethylethanamine
CID 117043734
N-methyl-N-[[1-(methylaminomethyl)cyclopropyl]methyl]-2,3-dihydro-1H-inden-5-amine
CID 115244605
N-(2,3-dihydro-1H-inden-5-yl)-N,2,2-trimethylbutane-1,4-diamine
CID 115204299

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol?
The IUPAC name of 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol (CID 115224698) is 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol?
The canonical SMILES for 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol is CN(CCCS)c1ccc2c(c1)CCC2.
What is the InChIKey of 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol?
The InChIKey is AMIYYJCPXUGYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-14(8-3-9-15)13-7-6-11-4-2-5-12(11)10-13/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol?
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol has a molecular weight of 221.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol is sourced from PubChem (CID 115224698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).