3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate

C17H17NO2S — CID 91487544

IUPAC3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC1CCc2ccccc2S1
InChIInChI=1S/C17H17NO2S/c19-17(18-12-13-6-2-1-3-7-13)20-16-11-10-14-8-4-5-9-15(14)21-16/h1-9,16H,10-12H2,(H,18,19)
InChIKeySAAIUTRSVVGGCS-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.98
Rot. Bonds3

About 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate

3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate (PubChem CID 91487544) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate
PubChem CID91487544
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC1CCc2ccccc2S1
InChIInChI=1S/C17H17NO2S/c19-17(18-12-13-6-2-1-3-7-13)20-16-11-10-14-8-4-5-9-15(14)21-16/h1-9,16H,10-12H2,(H,18,19)
InChIKeySAAIUTRSVVGGCS-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester
CID 3058243
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, butyl ester
CID 3058245
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, cyclopentyl ester
CID 3058247
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 2-phenylethyl ester
CID 3058248
Carbamic acid, 9H-thioxanthen-9-yl-, 2,2,2-trifluoroethyl ester
CID 165351632
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 16059525
tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 73228760
[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylsulfanylethyl] N-benzylcarbamate
CID 90691084
tert-butyl N-[(R)-phenyl(phenylsulfanyl)methyl]carbamate
CID 138973606
2,2,2-trifluoroethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 47447339
ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 60681306
2,2,2-trifluoroethyl N-(3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 64568394

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate?
The IUPAC name of 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate (CID 91487544) is 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate is O=C(NCc1ccccc1)OC1CCc2ccccc2S1.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate?
The InChIKey is SAAIUTRSVVGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-17(18-12-13-6-2-1-3-7-13)20-16-11-10-14-8-4-5-9-15(14)21-16/h1-9,16H,10-12H2,(H,18,19).
What are the key properties of 3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate?
3,4-dihydro-2H-thiochromen-2-yl N-benzylcarbamate has a molecular weight of 299.39 g/mol, XLogP of 3.98, 3 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-2-yl N-benzylcarbamate is sourced from PubChem (CID 91487544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).