(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione

C14H16O4S2 — CID 11347488

IUPAC(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
SMILESCO[C@@H]1[C@H]2OC(=S)O[C@H]2[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C14H16O4S2/c1-8-10(15-2)11-12(18-14(19)17-11)13(16-8)20-9-6-4-3-5-7-9/h3-8,10-13H,1-2H3/t8-,10-,11+,12+,13-/m0/s1
InChIKeyMNAFQFKUOUUBBE-FXAPSIEYSA-N
MW312.41 g/mol
LogP2.61
Rot. Bonds3

About (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione

(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione (PubChem CID 11347488) has the molecular formula C14H16O4S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
PubChem CID11347488
Molecular FormulaC14H16O4S2
Molecular Weight312.41 g/mol
Exact Mass312.05
IUPAC Name(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
SMILESCO[C@@H]1[C@H]2OC(=S)O[C@H]2[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C14H16O4S2/c1-8-10(15-2)11-12(18-14(19)17-11)13(16-8)20-9-6-4-3-5-7-9/h3-8,10-13H,1-2H3/t8-,10-,11+,12+,13-/m0/s1
InChIKeyMNAFQFKUOUUBBE-FXAPSIEYSA-N
XLogP2.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione with MolForge

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229
Phenyl 2,3,4-Tri-O-acetyl-1-thio-alpha-L-rhamnopyranoside
CID 130197816
2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol
CID 171556645
2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite
CID 171558811
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11822582
Phenyl 2,3,4-tri-o-acetyl-1-thio-beta-l-fucopyranoside
CID 14131728
(3-Acetyloxy-2-methyl-6-phenylsulfanyloxan-4-yl) acetate
CID 21254620
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
Phenyl 2,3-O-isopropylidene-1-thio-alpha-D-rhamnopyranoside
CID 11220179
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione?
The IUPAC name of (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione (CID 11347488) is (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione.
What is the SMILES notation for (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione?
The canonical SMILES for (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione is CO[C@@H]1[C@H]2OC(=S)O[C@H]2[C@H](Sc2ccccc2)O[C@H]1C.
What is the InChIKey of (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione?
The InChIKey is MNAFQFKUOUUBBE-FXAPSIEYSA-N. The full InChI is InChI=1S/C14H16O4S2/c1-8-10(15-2)11-12(18-14(19)17-11)13(16-8)20-9-6-4-3-5-7-9/h3-8,10-13H,1-2H3/t8-,10-,11+,12+,13-/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione?
(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione has a molecular weight of 312.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione is sourced from PubChem (CID 11347488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).