[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate

C16H14ClNO3S — CID 175253123

IUPAC[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2ccc(Sc3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H14ClNO3S/c17-10-1-3-11(4-2-10)22-12-5-6-14-13(9-12)15(7-8-20-14)21-16(18)19/h1-6,9,15H,7-8H2,(H2,18,19)
InChIKeyHYCBITVVMFLFKP-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.41
Rot. Bonds3

About [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate

[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253123) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253123
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESNC(=O)OC1CCOc2ccc(Sc3ccc(Cl)cc3)cc21
InChIInChI=1S/C16H14ClNO3S/c17-10-1-3-11(4-2-10)22-12-5-6-14-13(9-12)15(7-8-20-14)21-16(18)19/h1-6,9,15H,7-8H2,(H2,18,19)
InChIKeyHYCBITVVMFLFKP-UHFFFAOYSA-N
XLogP4.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.41
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
[3,3-Dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253906
(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate
CID 175246776
[7-(3-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253054
[7-(2,5-dichlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253134

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253123) is [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is NC(=O)OC1CCOc2ccc(Sc3ccc(Cl)cc3)cc21.
What is the InChIKey of [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is HYCBITVVMFLFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-10-1-3-11(4-2-10)22-12-5-6-14-13(9-12)15(7-8-20-14)21-16(18)19/h1-6,9,15H,7-8H2,(H2,18,19).
What are the key properties of [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate?
[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 335.81 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).