2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C14H18O3S — CID 134406945

IUPAC2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1(C)OC2COC(Sc3ccccc3)CC2O1
InChIInChI=1S/C14H18O3S/c1-14(2)16-11-8-13(15-9-12(11)17-14)18-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3
InChIKeyPBSSIHLFMMTSBZ-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.05
Rot. Bonds2

About 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 134406945) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID134406945
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCC1(C)OC2COC(Sc3ccccc3)CC2O1
InChIInChI=1S/C14H18O3S/c1-14(2)16-11-8-13(15-9-12(11)17-14)18-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3
InChIKeyPBSSIHLFMMTSBZ-UHFFFAOYSA-N
XLogP3.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 134406945) is 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CC1(C)OC2COC(Sc3ccccc3)CC2O1.
What is the InChIKey of 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is PBSSIHLFMMTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2)16-11-8-13(15-9-12(11)17-14)18-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 266.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 134406945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).