1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile

C14H15NO2S — CID 116842214

IUPAC1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
SMILESCC1CC1(C#N)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C14H15NO2S/c1-10-8-14(10,9-15)12-4-5-13-11(7-12)3-2-6-18(13,16)17/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyBUELLEPDEPBYEH-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.21
Rot. Bonds1

About 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile (PubChem CID 116842214) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
PubChem CID116842214
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
SMILESCC1CC1(C#N)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C14H15NO2S/c1-10-8-14(10,9-15)12-4-5-13-11(7-12)3-2-6-18(13,16)17/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyBUELLEPDEPBYEH-UHFFFAOYSA-N
XLogP2.21
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile (CID 116842214) is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile is CC1CC1(C#N)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
The InChIKey is BUELLEPDEPBYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10-8-14(10,9-15)12-4-5-13-11(7-12)3-2-6-18(13,16)17/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116842214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).