2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol

C12H17NS2 — CID 115223862

IUPAC2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
SMILESCN(CCS)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H17NS2/c1-13(6-7-14)11-4-5-12-10(9-11)3-2-8-15-12/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyUDQKLHLHYQDOFV-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.09
Rot. Bonds3

About 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol

2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol (PubChem CID 115223862) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
PubChem CID115223862
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
SMILESCN(CCS)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H17NS2/c1-13(6-7-14)11-4-5-12-10(9-11)3-2-8-15-12/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyUDQKLHLHYQDOFV-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
CID 115226735
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465
3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
CID 115219368
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
CID 115161946
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
CID 115224698
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
1-N-(3,4-dihydro-2H-thiochromen-6-yl)-1-N-methylcyclopentane-1,2-diamine
CID 115117308
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
1-amino-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115189752
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258750

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol?
The IUPAC name of 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol (CID 115223862) is 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol.
What is the SMILES notation for 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol?
The canonical SMILES for 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol is CN(CCS)c1ccc2c(c1)CCCS2.
What is the InChIKey of 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol?
The InChIKey is UDQKLHLHYQDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-13(6-7-14)11-4-5-12-10(9-11)3-2-8-15-12/h4-5,9,14H,2-3,6-8H2,1H3.
What are the key properties of 2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol?
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol has a molecular weight of 239.41 g/mol, XLogP of 3.09, 3 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(methyl)amino]ethanethiol is sourced from PubChem (CID 115223862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).