ethanethiol;phenylsulfanylbenzene

C14H16S2 — CID 174826904

IUPACethanethiol;phenylsulfanylbenzene
SMILESCCS.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2H6S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3/h1-10H;3H,2H2,1H3
InChIKeyAZGFQMQOYYTNJQ-UHFFFAOYSA-N
MW248.42 g/mol
LogP4.77
Rot. Bonds2

About ethanethiol;phenylsulfanylbenzene

ethanethiol;phenylsulfanylbenzene (PubChem CID 174826904) has the molecular formula C14H16S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is ethanethiol;phenylsulfanylbenzene.

Molecular Properties

Compound Nameethanethiol;phenylsulfanylbenzene
PubChem CID174826904
Molecular FormulaC14H16S2
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC Nameethanethiol;phenylsulfanylbenzene
SMILESCCS.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C2H6S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3/h1-10H;3H,2H2,1H3
InChIKeyAZGFQMQOYYTNJQ-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 66690055
CID 66690055
methoxymethane;phenylsulfanylbenzene
CID 175087336
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
CID 158378208
4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
acetonitrile;phenylsulfanylbenzene
CID 175483964
dichlororuthenium;phenylsulfanylbenzene
CID 18541858
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
1-(methylsulfanylmethyl)-4-phenylsulfanylbenzene
CID 143570117
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
1-(methoxymethyl)-4-phenylsulfanylbenzene
CID 174608576
ethane;2-phenylsulfanylethanethiol
CID 142910826
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438

Frequently Asked Questions

What is the IUPAC name of ethanethiol;phenylsulfanylbenzene?
The IUPAC name of ethanethiol;phenylsulfanylbenzene (CID 174826904) is ethanethiol;phenylsulfanylbenzene.
What is the SMILES notation for ethanethiol;phenylsulfanylbenzene?
The canonical SMILES for ethanethiol;phenylsulfanylbenzene is CCS.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of ethanethiol;phenylsulfanylbenzene?
The InChIKey is AZGFQMQOYYTNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C2H6S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3/h1-10H;3H,2H2,1H3.
What are the key properties of ethanethiol;phenylsulfanylbenzene?
ethanethiol;phenylsulfanylbenzene has a molecular weight of 248.42 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;phenylsulfanylbenzene is sourced from PubChem (CID 174826904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).