[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate

C17H17NO3S2 — CID 175374237

IUPAC[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCSc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C17H17NO3S2/c1-22-11-3-2-4-12(9-11)23-13-5-6-14-15(21-17(18)19)7-8-20-16(14)10-13/h2-6,9-10,15H,7-8H2,1H3,(H2,18,19)
InChIKeyHPLRAKKPFZAJOK-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.48
Rot. Bonds4

About [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate

[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175374237) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175374237
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCSc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C17H17NO3S2/c1-22-11-3-2-4-12(9-11)23-13-5-6-14-15(21-17(18)19)7-8-20-16(14)10-13/h2-6,9-10,15H,7-8H2,1H3,(H2,18,19)
InChIKeyHPLRAKKPFZAJOK-UHFFFAOYSA-N
XLogP4.48
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-[3-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252922
[7-[3-(trifluoromethoxy)phenyl]sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175252966
[7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253081
[3,3-Dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253906
3,4-dihydro-2H-chromen-4-yl N-[(4-methylphenyl)sulfonyl]carbamate
CID 3758959
2-[(4-methylphenyl)sulfanylmethyl]-3,4-dihydro-2H-chromene
CID 54763476
(2R)-2-(methylsulfanyloxymethyl)-7-phenylsulfanyl-3,4-dihydro-2H-chromene
CID 143450949
7-(2-methylphenyl)sulfanyl-3,4-dihydro-2H-chromene
CID 144987233
[4-[7-(Benzenesulfonyl)-4-hydroxy-4-methyl-2,3-dihydrochromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 149760967
[4-[7-(benzenesulfonyl)-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 151138663
[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
CID 151703750
[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253050

Frequently Asked Questions

What is the IUPAC name of [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175374237) is [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is CSc1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1.
What is the InChIKey of [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is HPLRAKKPFZAJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-22-11-3-2-4-12(9-11)23-13-5-6-14-15(21-17(18)19)7-8-20-16(14)10-13/h2-6,9-10,15H,7-8H2,1H3,(H2,18,19).
What are the key properties of [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 347.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-methylsulfanylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175374237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).