N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride

C13H16ClNOS — CID 115195091

IUPACN-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
SMILESCN(CCc1ccc2c(c1)CCCS2)C(=O)Cl
InChIInChI=1S/C13H16ClNOS/c1-15(13(14)16)7-6-10-4-5-12-11(9-10)3-2-8-17-12/h4-5,9H,2-3,6-8H2,1H3
InChIKeyRFLUYYVQJKRMMG-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.56
Rot. Bonds3

About N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride

N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride (PubChem CID 115195091) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
PubChem CID115195091
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC NameN-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
SMILESCN(CCc1ccc2c(c1)CCCS2)C(=O)Cl
InChIInChI=1S/C13H16ClNOS/c1-15(13(14)16)7-6-10-4-5-12-11(9-10)3-2-8-17-12/h4-5,9H,2-3,6-8H2,1H3
InChIKeyRFLUYYVQJKRMMG-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465
2-[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]-2-oxoacetic acid
CID 115141424
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
1-(3,4-dihydro-2H-thiochromen-6-yl)-N-(methoxymethyl)-N-methylmethanamine
CID 115258750
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
CID 115161946
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
N-methyl-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]carbamoyl chloride
CID 115195045
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride (CID 115195091) is N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride is CN(CCc1ccc2c(c1)CCCS2)C(=O)Cl.
What is the InChIKey of N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride?
The InChIKey is RFLUYYVQJKRMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-15(13(14)16)7-6-10-4-5-12-11(9-10)3-2-8-17-12/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride?
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride has a molecular weight of 269.80 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 115195091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).