2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane

C15H19NO2S3 — CID 2747652

IUPAC2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane
SMILESO=[N+]([O-])c1cc(C2SCCS2)ccc1SC1CCCCC1
InChIInChI=1S/C15H19NO2S3/c17-16(18)13-10-11(15-19-8-9-20-15)6-7-14(13)21-12-4-2-1-3-5-12/h6-7,10,12,15H,1-5,8-9H2
InChIKeyBVIOTZWYNOEKAT-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.50
Rot. Bonds4

About 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane

2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane (PubChem CID 2747652) has the molecular formula C15H19NO2S3 and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane
PubChem CID2747652
Molecular FormulaC15H19NO2S3
Molecular Weight341.52 g/mol
Exact Mass341.06
IUPAC Name2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane
SMILESO=[N+]([O-])c1cc(C2SCCS2)ccc1SC1CCCCC1
InChIInChI=1S/C15H19NO2S3/c17-16(18)13-10-11(15-19-8-9-20-15)6-7-14(13)21-12-4-2-1-3-5-12/h6-7,10,12,15H,1-5,8-9H2
InChIKeyBVIOTZWYNOEKAT-UHFFFAOYSA-N
XLogP5.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

Bis(4-methyl-2-nitrophenyl) disulfide
CID 98670
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
2-(4-Nitrophenyl)-1,3-dithiolane
CID 38770
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
p-((p-Nitrophenyl)thio)toluene
CID 89869
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709
1-{4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzyl}pyrrolidine
CID 1491027
4-(Benzylsulfanyl)-3-nitrobenzenecarbaldehyde oxime
CID 9559946
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
1-Nitro-2-tosylbenzene
CID 363133
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane?
The IUPAC name of 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane (CID 2747652) is 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane.
What is the SMILES notation for 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane?
The canonical SMILES for 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane is O=[N+]([O-])c1cc(C2SCCS2)ccc1SC1CCCCC1.
What is the InChIKey of 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane?
The InChIKey is BVIOTZWYNOEKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S3/c17-16(18)13-10-11(15-19-8-9-20-15)6-7-14(13)21-12-4-2-1-3-5-12/h6-7,10,12,15H,1-5,8-9H2.
What are the key properties of 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane?
2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane has a molecular weight of 341.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane is sourced from PubChem (CID 2747652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).