3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde

C12H9NO3S2 — CID 10423735

IUPAC3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde
SMILESO=Cc1sccc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO3S2/c14-7-12-11(5-6-17-12)18-8-9-1-3-10(4-2-9)13(15)16/h1-7H,8H2
InChIKeyRPSOWDNRNLGSBW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.76
Rot. Bonds5

About 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde

3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde (PubChem CID 10423735) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde
PubChem CID10423735
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde
SMILESO=Cc1sccc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO3S2/c14-7-12-11(5-6-17-12)18-8-9-1-3-10(4-2-9)13(15)16/h1-7H,8H2
InChIKeyRPSOWDNRNLGSBW-UHFFFAOYSA-N
XLogP3.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 4-[(2-formylthiophen-3-yl)sulfanylmethyl]benzoate
CID 11779113
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
N,N'-bis[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735841
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
2-[(4-nitrophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 139943523

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde (CID 10423735) is 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde is O=Cc1sccc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
The InChIKey is RPSOWDNRNLGSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S2/c14-7-12-11(5-6-17-12)18-8-9-1-3-10(4-2-9)13(15)16/h1-7H,8H2.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde?
3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde has a molecular weight of 279.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 10423735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).