ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane

C12H17NO3S — CID 156816993

IUPACethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
SMILESCC.O=[N+]([O-])c1ccc(SCC2COC2)cc1
InChIInChI=1S/C10H11NO3S.C2H6/c12-11(13)9-1-3-10(4-2-9)15-7-8-5-14-6-8;1-2/h1-4,8H,5-7H2;1-2H3
InChIKeyRDXRCGCMTYTJBR-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.36
Rot. Bonds4

About ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane

ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane (PubChem CID 156816993) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane.

Molecular Properties

Compound Nameethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
PubChem CID156816993
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
SMILESCC.O=[N+]([O-])c1ccc(SCC2COC2)cc1
InChIInChI=1S/C10H11NO3S.C2H6/c12-11(13)9-1-3-10(4-2-9)15-7-8-5-14-6-8;1-2/h1-4,8H,5-7H2;1-2H3
InChIKeyRDXRCGCMTYTJBR-UHFFFAOYSA-N
XLogP3.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.36
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'}

Analyze ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
CID 107391956
N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide
CID 90761516
1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768725
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide
CID 63701574
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane?
The IUPAC name of ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane (CID 156816993) is ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane.
What is the SMILES notation for ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane?
The canonical SMILES for ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane is CC.O=[N+]([O-])c1ccc(SCC2COC2)cc1.
What is the InChIKey of ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane?
The InChIKey is RDXRCGCMTYTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S.C2H6/c12-11(13)9-1-3-10(4-2-9)15-7-8-5-14-6-8;1-2/h1-4,8H,5-7H2;1-2H3.
What are the key properties of ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane?
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane has a molecular weight of 255.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane is sourced from PubChem (CID 156816993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).