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

C14H15NS — CID 116842213

IUPAC1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
SMILESCC1CC1(C#N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H15NS/c1-10-8-14(10,9-15)12-4-5-13-11(7-12)3-2-6-16-13/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyRONPVFDJJHFPHJ-UHFFFAOYSA-N
MW229.35 g/mol
LogP3.53
Rot. Bonds1

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

1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile (PubChem CID 116842213) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
PubChem CID116842213
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
SMILESCC1CC1(C#N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H15NS/c1-10-8-14(10,9-15)12-4-5-13-11(7-12)3-2-6-16-13/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyRONPVFDJJHFPHJ-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile (CID 116842213) is 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile is CC1CC1(C#N)c1ccc2c(c1)CCCS2.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
The InChIKey is RONPVFDJJHFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-10-8-14(10,9-15)12-4-5-13-11(7-12)3-2-6-16-13/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile?
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile has a molecular weight of 229.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116842213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).