1-(methylsulfanylmethyl)-3-nitrosobenzene

C8H9NOS — CID 88570572

IUPAC1-(methylsulfanylmethyl)-3-nitrosobenzene
SMILESCSCc1cccc(N=O)c1
InChIInChI=1S/C8H9NOS/c1-11-6-7-3-2-4-8(5-7)9-10/h2-5H,6H2,1H3
InChIKeyFDDOGBANCFGYPC-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.95
Rot. Bonds3

About 1-(methylsulfanylmethyl)-3-nitrosobenzene

1-(methylsulfanylmethyl)-3-nitrosobenzene (PubChem CID 88570572) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-3-nitrosobenzene.

Molecular Properties

Compound Name1-(methylsulfanylmethyl)-3-nitrosobenzene
PubChem CID88570572
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-(methylsulfanylmethyl)-3-nitrosobenzene
SMILESCSCc1cccc(N=O)c1
InChIInChI=1S/C8H9NOS/c1-11-6-7-3-2-4-8(5-7)9-10/h2-5H,6H2,1H3
InChIKeyFDDOGBANCFGYPC-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-2-(3-nitrosophenyl)ethanamine
CID 143527748
N-[(3-nitrosophenyl)methyl]ethanamine
CID 89069550
[3-(methylsulfanylmethyl)phenyl]methanamine
CID 59652232
1-benzyl-3-(methylsulfanylmethyl)benzene
CID 123343533
N-[(3-nitrosophenyl)methyl]methanesulfonamide
CID 123247228
3-(3-nitrosophenyl)propan-1-ol
CID 89053704
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
3-(methylsulfanylmethyl)benzoate
CID 7129113
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
1-[3-(methylsulfanylmethyl)phenyl]pyrrole
CID 130139599
ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene
CID 145328307
2,5-dimethyl-1-[3-(methylsulfanylmethyl)phenyl]pyrrole
CID 143407080

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-3-nitrosobenzene?
The IUPAC name of 1-(methylsulfanylmethyl)-3-nitrosobenzene (CID 88570572) is 1-(methylsulfanylmethyl)-3-nitrosobenzene.
What is the SMILES notation for 1-(methylsulfanylmethyl)-3-nitrosobenzene?
The canonical SMILES for 1-(methylsulfanylmethyl)-3-nitrosobenzene is CSCc1cccc(N=O)c1.
What is the InChIKey of 1-(methylsulfanylmethyl)-3-nitrosobenzene?
The InChIKey is FDDOGBANCFGYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-11-6-7-3-2-4-8(5-7)9-10/h2-5H,6H2,1H3.
What are the key properties of 1-(methylsulfanylmethyl)-3-nitrosobenzene?
1-(methylsulfanylmethyl)-3-nitrosobenzene has a molecular weight of 167.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethyl)-3-nitrosobenzene is sourced from PubChem (CID 88570572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).