(1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide

C10H11NO3S2 — CID 54751769

IUPAC(1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide
SMILESO=[N+]([O-])c1cccc([C@H]2SCCC[S@@]2=O)c1
InChIInChI=1S/C10H11NO3S2/c12-11(13)9-4-1-3-8(7-9)10-15-5-2-6-16(10)14/h1,3-4,7,10H,2,5-6H2/t10-,16-/m0/s1
InChIKeyIAMOKFOMDIZIGW-QFYYESIMSA-N
MW257.34 g/mol
LogP2.48
Rot. Bonds2

About (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide

(1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide (PubChem CID 54751769) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide
PubChem CID54751769
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name(1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide
SMILESO=[N+]([O-])c1cccc([C@H]2SCCC[S@@]2=O)c1
InChIInChI=1S/C10H11NO3S2/c12-11(13)9-4-1-3-8(7-9)10-15-5-2-6-16(10)14/h1,3-4,7,10H,2,5-6H2/t10-,16-/m0/s1
InChIKeyIAMOKFOMDIZIGW-QFYYESIMSA-N
XLogP2.48
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-phenyl-1,3-dithiepane 1-oxide
CID 102414340
(3-nitrophenyl)cycloheptane
CID 142001294
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 98142772

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide?
The IUPAC name of (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide (CID 54751769) is (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide?
The canonical SMILES for (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide is O=[N+]([O-])c1cccc([C@H]2SCCC[S@@]2=O)c1.
What is the InChIKey of (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide?
The InChIKey is IAMOKFOMDIZIGW-QFYYESIMSA-N. The full InChI is InChI=1S/C10H11NO3S2/c12-11(13)9-4-1-3-8(7-9)10-15-5-2-6-16(10)14/h1,3-4,7,10H,2,5-6H2/t10-,16-/m0/s1.
What are the key properties of (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide?
(1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide has a molecular weight of 257.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(3-nitrophenyl)-1,3-dithiane 1-oxide is sourced from PubChem (CID 54751769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).