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

C11H15NS2 — CID 115227824

IUPAC[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
SMILESCN(CS)c1ccc2c(c1)CCCS2
InChIInChI=1S/C11H15NS2/c1-12(8-13)10-4-5-11-9(7-10)3-2-6-14-11/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyUCDWMHKJFUESKZ-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.05
Rot. Bonds2

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

[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol (PubChem CID 115227824) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol.

Molecular Properties

Compound Name[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
PubChem CID115227824
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Name[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
SMILESCN(CS)c1ccc2c(c1)CCCS2
InChIInChI=1S/C11H15NS2/c1-12(8-13)10-4-5-11-9(7-10)3-2-6-14-11/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyUCDWMHKJFUESKZ-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.05
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(methyl)amino]ethanethiol
CID 115223862
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
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
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258750
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol?
The IUPAC name of [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol (CID 115227824) is [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol.
What is the SMILES notation for [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol?
The canonical SMILES for [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol is CN(CS)c1ccc2c(c1)CCCS2.
What is the InChIKey of [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol?
The InChIKey is UCDWMHKJFUESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-12(8-13)10-4-5-11-9(7-10)3-2-6-14-11/h4-5,7,13H,2-3,6,8H2,1H3.
What are the key properties of [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol?
[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol has a molecular weight of 225.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol is sourced from PubChem (CID 115227824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).