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

C20H23NO3S — CID 175253056

IUPAC[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCC(C)(C)c1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C20H23NO3S/c1-20(2,3)13-5-4-6-14(11-13)25-15-7-8-16-17(24-19(21)22)9-10-23-18(16)12-15/h4-8,11-12,17H,9-10H2,1-3H3,(H2,21,22)
InChIKeyVVJDUBMUKOHUKK-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.05
Rot. Bonds3

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

[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253056) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253056
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCC(C)(C)c1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1
InChIInChI=1S/C20H23NO3S/c1-20(2,3)13-5-4-6-14(11-13)25-15-7-8-16-17(24-19(21)22)9-10-23-18(16)12-15/h4-8,11-12,17H,9-10H2,1-3H3,(H2,21,22)
InChIKeyVVJDUBMUKOHUKK-UHFFFAOYSA-N
XLogP5.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(4,4-Dimethyl-2,3-dihydrochromen-7-yl)sulfanylformic acid
CID 57278099
[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
(3,3-Dimethyl-7-thiophen-3-yl-2,4-dihydrochromen-4-yl) carbamate
CID 175252998
[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253050
[7-(3-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253054

Frequently Asked Questions

What is the IUPAC name of [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253056) is [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is CC(C)(C)c1cccc(Sc2ccc3c(c2)OCCC3OC(N)=O)c1.
What is the InChIKey of [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is VVJDUBMUKOHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-20(2,3)13-5-4-6-14(11-13)25-15-7-8-16-17(24-19(21)22)9-10-23-18(16)12-15/h4-8,11-12,17H,9-10H2,1-3H3,(H2,21,22).
What are the key properties of [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 357.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-tert-butylphenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).