3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol

C13H19NS2 — CID 115224925

IUPAC3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
SMILESSCCCNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H19NS2/c15-7-2-6-14-10-11-4-5-13-12(9-11)3-1-8-16-13/h4-5,9,14-15H,1-3,6-8,10H2
InChIKeyVYHOYZLXCYHPLL-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.13
Rot. Bonds5

About 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol

3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol (PubChem CID 115224925) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
PubChem CID115224925
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
SMILESSCCCNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H19NS2/c15-7-2-6-14-10-11-4-5-13-12(9-11)3-1-8-16-13/h4-5,9,14-15H,1-3,6-8,10H2
InChIKeyVYHOYZLXCYHPLL-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
CID 115201247
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
3-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1-thiol
CID 115224838
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
CID 115242294
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)pyrrolidin-3-amine
CID 115118884

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol (CID 115224925) is 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol is SCCCNCc1ccc2c(c1)CCCS2.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol?
The InChIKey is VYHOYZLXCYHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c15-7-2-6-14-10-11-4-5-13-12(9-11)3-1-8-16-13/h4-5,9,14-15H,1-3,6-8,10H2.
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol?
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol has a molecular weight of 253.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol is sourced from PubChem (CID 115224925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).