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

C17H17NO3S — CID 175253050

IUPAC[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCSc1ccc(-c2ccc3c(c2)C(OC(N)=O)CCO3)cc1
InChIInChI=1S/C17H17NO3S/c1-22-13-5-2-11(3-6-13)12-4-7-15-14(10-12)16(8-9-20-15)21-17(18)19/h2-7,10,16H,8-9H2,1H3,(H2,18,19)
InChIKeySEYPLKRGLRKSDA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.99
Rot. Bonds3

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

[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate (PubChem CID 175253050) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate.

Molecular Properties

Compound Name[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
PubChem CID175253050
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate
SMILESCSc1ccc(-c2ccc3c(c2)C(OC(N)=O)CCO3)cc1
InChIInChI=1S/C17H17NO3S/c1-22-13-5-2-11(3-6-13)12-4-7-15-14(10-12)16(8-9-20-15)21-17(18)19/h2-7,10,16H,8-9H2,1H3,(H2,18,19)
InChIKeySEYPLKRGLRKSDA-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-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The IUPAC name of [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate (CID 175253050) is [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate.
What is the SMILES notation for [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The canonical SMILES for [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate is CSc1ccc(-c2ccc3c(c2)C(OC(N)=O)CCO3)cc1.
What is the InChIKey of [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
The InChIKey is SEYPLKRGLRKSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-22-13-5-2-11(3-6-13)12-4-7-15-14(10-12)16(8-9-20-15)21-17(18)19/h2-7,10,16H,8-9H2,1H3,(H2,18,19).
What are the key properties of [6-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate?
[6-(4-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-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-yl] carbamate is sourced from PubChem (CID 175253050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).