[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol

C13H19NS2 — CID 115228465

IUPAC[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
SMILESCN(CS)CCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H19NS2/c1-14(10-15)7-6-11-4-5-13-12(9-11)3-2-8-16-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyNPZQSXWWDJFNOF-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.09
Rot. Bonds4

About [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol

[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol (PubChem CID 115228465) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
PubChem CID115228465
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
SMILESCN(CS)CCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H19NS2/c1-14(10-15)7-6-11-4-5-13-12(9-11)3-2-8-16-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyNPZQSXWWDJFNOF-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
CID 115195091
[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258750
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol?
The IUPAC name of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol (CID 115228465) is [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol.
What is the SMILES notation for [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol?
The canonical SMILES for [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol is CN(CS)CCc1ccc2c(c1)CCCS2.
What is the InChIKey of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol?
The InChIKey is NPZQSXWWDJFNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-14(10-15)7-6-11-4-5-13-12(9-11)3-2-8-16-13/h4-5,9,15H,2-3,6-8,10H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol?
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol has a molecular weight of 253.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol is sourced from PubChem (CID 115228465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).