2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile

C12H13NOS — CID 65498493

IUPAC2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2ccc(O)cc2)CC1
InChIInChI=1S/C12H13NOS/c13-8-7-12(5-6-12)9-15-11-3-1-10(14)2-4-11/h1-4,14H,5-7,9H2
InChIKeyJXBAOAOKWYEDPN-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.18
Rot. Bonds4

About 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 65498493) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID65498493
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2ccc(O)cc2)CC1
InChIInChI=1S/C12H13NOS/c13-8-7-12(5-6-12)9-15-11-3-1-10(14)2-4-11/h1-4,14H,5-7,9H2
InChIKeyJXBAOAOKWYEDPN-UHFFFAOYSA-N
XLogP3.18
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-amino-3-methylphenyl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 79147882
4-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79149427
[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol
CID 20674692
2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65495655
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 65480703
4-[(3-prop-2-enyloxolan-3-yl)methylsulfanyl]phenol
CID 59913125
4-[(4-hydroxyphenyl)sulfanylmethylsulfanyl]phenol
CID 14794071
2-[1-[(4-methylsulfanylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65493248
2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65494477
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid
CID 65480507
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
trifluoro-[(4-hydroxyphenyl)sulfanylmethyl]boranuide
CID 63703679

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 65498493) is 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile is N#CCC1(CSc2ccc(O)cc2)CC1.
What is the InChIKey of 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is JXBAOAOKWYEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c13-8-7-12(5-6-12)9-15-11-3-1-10(14)2-4-11/h1-4,14H,5-7,9H2.
What are the key properties of 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 219.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65498493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).