[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone

C16H15NO3S2 — CID 3572621

IUPAC[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
SMILESCSCCSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3S2/c1-21-9-10-22-15-8-7-13(11-14(15)17(19)20)16(18)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyYURVYGZREJHNMM-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.28
Rot. Bonds7

About [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone

[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone (PubChem CID 3572621) has the molecular formula C16H15NO3S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
PubChem CID3572621
Molecular FormulaC16H15NO3S2
Molecular Weight333.43 g/mol
Exact Mass333.05
IUPAC Name[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
SMILESCSCCSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3S2/c1-21-9-10-22-15-8-7-13(11-14(15)17(19)20)16(18)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKeyYURVYGZREJHNMM-UHFFFAOYSA-N
XLogP4.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
CID 51124763
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
2-[4-(methylcarbamoyl)-2-nitrophenyl]sulfanylethanesulfonyl chloride
CID 82999678
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone (CID 3572621) is [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone is CSCCSc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone?
The InChIKey is YURVYGZREJHNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2/c1-21-9-10-22-15-8-7-13(11-14(15)17(19)20)16(18)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3.
What are the key properties of [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone?
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone has a molecular weight of 333.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 3572621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).