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

C17H17NO3S — CID 175253166

IUPAC[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCSc1cccc(-c2ccc3c(c2)C(OC(N)=O)CCO3)c1
InChIInChI=1S/C17H17NO3S/c1-22-13-4-2-3-11(9-13)12-5-6-15-14(10-12)16(7-8-20-15)21-17(18)19/h2-6,9-10,16H,7-8H2,1H3,(H2,18,19)
InChIKeyOCOBATGJPKMMTJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.99
Rot. Bonds3

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

[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253166) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253166
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCSc1cccc(-c2ccc3c(c2)C(OC(N)=O)CCO3)c1
InChIInChI=1S/C17H17NO3S/c1-22-13-4-2-3-11(9-13)12-5-6-15-14(10-12)16(7-8-20-15)21-17(18)19/h2-6,9-10,16H,7-8H2,1H3,(H2,18,19)
InChIKeyOCOBATGJPKMMTJ-UHFFFAOYSA-N
XLogP3.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253166) is [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate is CSc1cccc(-c2ccc3c(c2)C(OC(N)=O)CCO3)c1.
What is the InChIKey of [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is OCOBATGJPKMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-22-13-4-2-3-11(9-13)12-5-6-15-14(10-12)16(7-8-20-15)21-17(18)19/h2-6,9-10,16H,7-8H2,1H3,(H2,18,19).
What are the key properties of [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
[6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate has a molecular weight of 315.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).