2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide

C12H14ClNOS — CID 115161946

IUPAC2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
SMILESCN(C(=O)CCl)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H14ClNOS/c1-14(12(15)8-13)10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyUCAVZNRUQKPMHA-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.93
Rot. Bonds2

About 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide

2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide (PubChem CID 115161946) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
PubChem CID115161946
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
SMILESCN(C(=O)CCl)c1ccc2c(c1)CCCS2
InChIInChI=1S/C12H14ClNOS/c1-14(12(15)8-13)10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyUCAVZNRUQKPMHA-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115189752
[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]methanethiol
CID 115227824
3-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]-2-methylpropanoic acid
CID 115219368
N'-(3,4-dihydro-2H-thiochromen-6-yl)-N,N'-dimethylmethanediamine
CID 115226735
2-[3,4-dihydro-2H-thiochromen-6-yl(methyl)amino]ethanethiol
CID 115223862
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
CID 115195091
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-chloro-N-methyl-N-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 115161891
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide (CID 115161946) is 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide is CN(C(=O)CCl)c1ccc2c(c1)CCCS2.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide?
The InChIKey is UCAVZNRUQKPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-14(12(15)8-13)10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide?
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide has a molecular weight of 255.77 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide is sourced from PubChem (CID 115161946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).