(2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine

C7H13O3PS — CID 14055662

IUPAC(2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine
SMILESCO[P@@]1(=S)OC[C@H]2CCC[C@H]2O1
InChIInChI=1S/C7H13O3PS/c1-8-11(12)9-5-6-3-2-4-7(6)10-11/h6-7H,2-5H2,1H3/t6-,7-,11-/m1/s1
InChIKeyOQSJCRXKXZPETK-OPVBNTEQSA-N
MW208.22 g/mol
LogP2.07
Rot. Bonds1

About (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine

(2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine (PubChem CID 14055662) has the molecular formula C7H13O3PS and a molecular weight of 208.22 g/mol. Its IUPAC name is (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine.

Molecular Properties

Compound Name(2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine
PubChem CID14055662
Molecular FormulaC7H13O3PS
Molecular Weight208.22 g/mol
Exact Mass208.03
IUPAC Name(2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine
SMILESCO[P@@]1(=S)OC[C@H]2CCC[C@H]2O1
InChIInChI=1S/C7H13O3PS/c1-8-11(12)9-5-6-3-2-4-7(6)10-11/h6-7H,2-5H2,1H3/t6-,7-,11-/m1/s1
InChIKeyOQSJCRXKXZPETK-OPVBNTEQSA-N
XLogP2.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine with MolForge

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Related Compounds

1-[(4aR,6R)-2-methoxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
CID 88579954
2-fluoro-2-sulfanylidene-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinine
CID 12808687
CID 157385878
CID 157385878
2-(oxiran-2-yl)oxolane
CID 18759351
5-methoxy-5-sulfanylidene-1,2,3,4,5λ5-tetraoxaphospholane
CID 174678304
(1S)-1-cyclobutyl-2-methoxycyclobutane
CID 89278867
(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
CID 130956156
(8aR)-2-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 138598662
tricyclo[11.3.0.05,9]hexadecane
CID 154595560
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959
2,2-dimethyl-4-(oxolan-2-yl)-1,3-dioxolane;2-methoxypropan-2-ol
CID 143391198
9-methyl-3-oxabicyclo[3.3.1]nonane
CID 90743845

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine?
The IUPAC name of (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine (CID 14055662) is (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine.
What is the SMILES notation for (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine?
The canonical SMILES for (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine is CO[P@@]1(=S)OC[C@H]2CCC[C@H]2O1.
What is the InChIKey of (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine?
The InChIKey is OQSJCRXKXZPETK-OPVBNTEQSA-N. The full InChI is InChI=1S/C7H13O3PS/c1-8-11(12)9-5-6-3-2-4-7(6)10-11/h6-7H,2-5H2,1H3/t6-,7-,11-/m1/s1.
What are the key properties of (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine?
(2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine has a molecular weight of 208.22 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7aR)-2-methoxy-2-sulfanylidene-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3,2]dioxaphosphinine is sourced from PubChem (CID 14055662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).