(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole

C13H16NO4PS2 — CID 146204584

IUPAC(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
SMILESC[C@]12CCCC[C@@H]1SP(=S)(Oc1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C13H16NO4PS2/c1-13-9-3-2-4-12(13)21-19(20,18-13)17-11-7-5-10(6-8-11)14(15)16/h5-8,12H,2-4,9H2,1H3/t12-,13-,19?/m0/s1
InChIKeyUXHPEQKLEOJJAG-LOAJIVSNSA-N
MW345.38 g/mol
LogP4.66
Rot. Bonds3

About (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole

(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole (PubChem CID 146204584) has the molecular formula C13H16NO4PS2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole.

Molecular Properties

Compound Name(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
PubChem CID146204584
Molecular FormulaC13H16NO4PS2
Molecular Weight345.38 g/mol
Exact Mass345.03
IUPAC Name(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
SMILESC[C@]12CCCC[C@@H]1SP(=S)(Oc1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C13H16NO4PS2/c1-13-9-3-2-4-12(13)21-19(20,18-13)17-11-7-5-10(6-8-11)14(15)16/h5-8,12H,2-4,9H2,1H3/t12-,13-,19?/m0/s1
InChIKeyUXHPEQKLEOJJAG-LOAJIVSNSA-N
XLogP4.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.66
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole 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

8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 12787828
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
(2R,4aS,8aS)-8a-methyl-2-(4-nitrophenyl)-2,3,4,4a,5,6,7,8-octahydrobenzo[e][1,3]oxazine
CID 23240975
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
1-(2-chlorocyclohexyl)oxy-4-nitrobenzene
CID 70179817
N-methyl-2-(4-nitrophenoxy)cyclohexan-1-amine
CID 102634472
(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
CID 100982764
N-methyl-N-(2-methylcyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 134004130
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The IUPAC name of (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole (CID 146204584) is (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole.
What is the SMILES notation for (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The canonical SMILES for (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole is C[C@]12CCCC[C@@H]1SP(=S)(Oc1ccc([N+](=O)[O-])cc1)O2.
What is the InChIKey of (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The InChIKey is UXHPEQKLEOJJAG-LOAJIVSNSA-N. The full InChI is InChI=1S/C13H16NO4PS2/c1-13-9-3-2-4-12(13)21-19(20,18-13)17-11-7-5-10(6-8-11)14(15)16/h5-8,12H,2-4,9H2,1H3/t12-,13-,19?/m0/s1.
What are the key properties of (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
(3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole has a molecular weight of 345.38 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-methyl-2-(4-nitrophenoxy)-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole is sourced from PubChem (CID 146204584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).