ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate

C13H17NO2S — CID 110786963

IUPACethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
SMILESCCOC(=O)NCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)14-9-10-5-6-12-11(8-10)4-3-7-17-12/h5-6,8H,2-4,7,9H2,1H3,(H,14,15)
InChIKeyYDAIWJZZJZBELE-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.97
Rot. Bonds3

About ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate

ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate (PubChem CID 110786963) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
PubChem CID110786963
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
SMILESCCOC(=O)NCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)14-9-10-5-6-12-11(8-10)4-3-7-17-12/h5-6,8H,2-4,7,9H2,1H3,(H,14,15)
InChIKeyYDAIWJZZJZBELE-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
ethyl N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]carbamate
CID 110479362
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
N-[2-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)-2-oxoethyl]benzamide
CID 110794991
ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
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methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
ethyl N-[(3-amino-4-methylphenyl)methyl]carbamate
CID 58780499
ethyl N-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamate
CID 110787782

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate?
The IUPAC name of ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate (CID 110786963) is ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate.
What is the SMILES notation for ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate?
The canonical SMILES for ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate is CCOC(=O)NCc1ccc2c(c1)CCCS2.
What is the InChIKey of ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate?
The InChIKey is YDAIWJZZJZBELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-13(15)14-9-10-5-6-12-11(8-10)4-3-7-17-12/h5-6,8H,2-4,7,9H2,1H3,(H,14,15).
What are the key properties of ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate?
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate has a molecular weight of 251.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate is sourced from PubChem (CID 110786963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).