4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile

C12H13NOS — CID 44564583

IUPAC4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile
SMILESCOc1cc(SCC2CC2)ccc1C#N
InChIInChI=1S/C12H13NOS/c1-14-12-6-11(5-4-10(12)7-13)15-8-9-2-3-9/h4-6,9H,2-3,8H2,1H3
InChIKeyKLTYCOFPIFASIE-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.07
Rot. Bonds4

About 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile

4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile (PubChem CID 44564583) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile
PubChem CID44564583
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile
SMILESCOc1cc(SCC2CC2)ccc1C#N
InChIInChI=1S/C12H13NOS/c1-14-12-6-11(5-4-10(12)7-13)15-8-9-2-3-9/h4-6,9H,2-3,8H2,1H3
InChIKeyKLTYCOFPIFASIE-UHFFFAOYSA-N
XLogP3.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile (CID 44564583) is 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile is COc1cc(SCC2CC2)ccc1C#N.
What is the InChIKey of 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile?
The InChIKey is KLTYCOFPIFASIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-14-12-6-11(5-4-10(12)7-13)15-8-9-2-3-9/h4-6,9H,2-3,8H2,1H3.
What are the key properties of 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile?
4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile has a molecular weight of 219.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylsulfanyl)-2-methoxybenzonitrile is sourced from PubChem (CID 44564583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).