4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one

C14H13NO3S2 — CID 43793889

IUPAC4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C14H13NO3S2/c16-13(14-4-2-10-20-14)3-1-9-19-12-7-5-11(6-8-12)15(17)18/h2,4-8,10H,1,3,9H2
InChIKeyWCOHLEXWEVSKOK-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.41
Rot. Bonds7

About 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one

4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one (PubChem CID 43793889) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
PubChem CID43793889
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C14H13NO3S2/c16-13(14-4-2-10-20-14)3-1-9-19-12-7-5-11(6-8-12)15(17)18/h2,4-8,10H,1,3,9H2
InChIKeyWCOHLEXWEVSKOK-UHFFFAOYSA-N
XLogP4.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.41
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

4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43001530
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
1-butylsulfanyl-4-nitrobenzene
CID 12617397
4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 63856136
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
CID 126188006
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-phenylsulfanyl-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one
CID 101095189

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one (CID 43793889) is 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is WCOHLEXWEVSKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c16-13(14-4-2-10-20-14)3-1-9-19-12-7-5-11(6-8-12)15(17)18/h2,4-8,10H,1,3,9H2.
What are the key properties of 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one?
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 307.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 43793889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).