2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan

C14H13NO3S3 — CID 2747653

IUPAC2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan
SMILESO=[N+]([O-])c1cc(C2SCCS2)ccc1SCc1ccco1
InChIInChI=1S/C14H13NO3S3/c16-15(17)12-8-10(14-19-6-7-20-14)3-4-13(12)21-9-11-2-1-5-18-11/h1-5,8,14H,6-7,9H2
InChIKeyGITFXVPZKHXETI-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.96
Rot. Bonds5

About 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan

2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan (PubChem CID 2747653) has the molecular formula C14H13NO3S3 and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan.

Molecular Properties

Compound Name2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan
PubChem CID2747653
Molecular FormulaC14H13NO3S3
Molecular Weight339.46 g/mol
Exact Mass339.01
IUPAC Name2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan
SMILESO=[N+]([O-])c1cc(C2SCCS2)ccc1SCc1ccco1
InChIInChI=1S/C14H13NO3S3/c16-15(17)12-8-10(14-19-6-7-20-14)3-4-13(12)21-9-11-2-1-5-18-11/h1-5,8,14H,6-7,9H2
InChIKeyGITFXVPZKHXETI-UHFFFAOYSA-N
XLogP4.96
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan?
The IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan (CID 2747653) is 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan.
What is the SMILES notation for 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan?
The canonical SMILES for 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan is O=[N+]([O-])c1cc(C2SCCS2)ccc1SCc1ccco1.
What is the InChIKey of 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan?
The InChIKey is GITFXVPZKHXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S3/c16-15(17)12-8-10(14-19-6-7-20-14)3-4-13(12)21-9-11-2-1-5-18-11/h1-5,8,14H,6-7,9H2.
What are the key properties of 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan?
2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan has a molecular weight of 339.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan is sourced from PubChem (CID 2747653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).