acetonitrile;phenylsulfanylbenzene

C14H13NS — CID 175483964

IUPACacetonitrile;phenylsulfanylbenzene
SMILESCC#N.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2H3N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3/h1-10H;1H3
InChIKeyJFPRKOSSVATBKM-UHFFFAOYSA-N
MW227.33 g/mol
LogP4.37
Rot. Bonds2

About acetonitrile;phenylsulfanylbenzene

acetonitrile;phenylsulfanylbenzene (PubChem CID 175483964) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is acetonitrile;phenylsulfanylbenzene.

Molecular Properties

Compound Nameacetonitrile;phenylsulfanylbenzene
PubChem CID175483964
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Nameacetonitrile;phenylsulfanylbenzene
SMILESCC#N.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2H3N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3/h1-10H;1H3
InChIKeyJFPRKOSSVATBKM-UHFFFAOYSA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 66690055
CID 66690055
methoxymethane;phenylsulfanylbenzene
CID 175087336
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
CID 158378208
bis(acetonitrile);1,1'-biphenyl
CID 175366291
ethanethiol;phenylsulfanylbenzene
CID 174826904
dichlororuthenium;phenylsulfanylbenzene
CID 18541858
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
acetonitrile;benzene;hydrate
CID 18177286
acetonitrile;biphenylene
CID 23213528
2,6-bis(phenylsulfanyl)benzonitrile
CID 139640767
acetonitrile;ethane;toluene
CID 91141912
acetonitrile;fluorobenzene
CID 161293725

Frequently Asked Questions

What is the IUPAC name of acetonitrile;phenylsulfanylbenzene?
The IUPAC name of acetonitrile;phenylsulfanylbenzene (CID 175483964) is acetonitrile;phenylsulfanylbenzene.
What is the SMILES notation for acetonitrile;phenylsulfanylbenzene?
The canonical SMILES for acetonitrile;phenylsulfanylbenzene is CC#N.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of acetonitrile;phenylsulfanylbenzene?
The InChIKey is JFPRKOSSVATBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C2H3N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3/h1-10H;1H3.
What are the key properties of acetonitrile;phenylsulfanylbenzene?
acetonitrile;phenylsulfanylbenzene has a molecular weight of 227.33 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;phenylsulfanylbenzene is sourced from PubChem (CID 175483964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).