2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile

C11H13NOS — CID 116853805

IUPAC2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile
SMILESCC(C)Oc1ccc(SCC#N)cc1
InChIInChI=1S/C11H13NOS/c1-9(2)13-10-3-5-11(6-4-10)14-8-7-12/h3-6,9H,8H2,1-2H3
InChIKeyPDJFVPGWNSEYHX-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.09
Rot. Bonds4

About 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile

2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile (PubChem CID 116853805) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile
PubChem CID116853805
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile
SMILESCC(C)Oc1ccc(SCC#N)cc1
InChIInChI=1S/C11H13NOS/c1-9(2)13-10-3-5-11(6-4-10)14-8-7-12/h3-6,9H,8H2,1-2H3
InChIKeyPDJFVPGWNSEYHX-UHFFFAOYSA-N
XLogP3.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propan-2-yloxyphenyl)sulfanylethanethiol
CID 117033741
1-(4-propan-2-yloxyphenyl)sulfanylcyclopropane-1-carbonitrile
CID 117034789
3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile
CID 79116482
2-methyl-1-(4-propan-2-yloxyphenyl)sulfanylpropan-2-amine
CID 117032627
S-(4-propan-2-yloxyphenyl)thiohydroxylamine
CID 117033766
1-[(4-propan-2-yloxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837097
1-[chloro-(4-methylsulfanylphenyl)methyl]-4-propan-2-yloxybenzene
CID 79217227
1-bromo-4-(4-propan-2-yloxyphenyl)sulfanylbenzene
CID 137385958
4-(4-propan-2-yloxyphenyl)sulfanylphenol
CID 134238936
3-(4-propan-2-yloxyphenyl)pentyl thiocyanate
CID 112718669
2-methyl-2-(4-propan-2-yloxyphenyl)sulfanylpropan-1-ol
CID 116852304
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile (CID 116853805) is 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile is CC(C)Oc1ccc(SCC#N)cc1.
What is the InChIKey of 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile?
The InChIKey is PDJFVPGWNSEYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9(2)13-10-3-5-11(6-4-10)14-8-7-12/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile?
2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile has a molecular weight of 207.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile is sourced from PubChem (CID 116853805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).