(2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol

C14H18O4S — CID 599222

IUPAC(2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol
SMILESCC1(C)OC2C(CO)OC(Sc3ccccc3)C2O1
InChIInChI=1S/C14H18O4S/c1-14(2)17-11-10(8-15)16-13(12(11)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3
InChIKeyKVTIXVWSXKPVPY-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.02
Rot. Bonds3

About (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol

(2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol (PubChem CID 599222) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol.

Molecular Properties

Compound Name(2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol
PubChem CID599222
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol
SMILESCC1(C)OC2C(CO)OC(Sc3ccccc3)C2O1
InChIInChI=1S/C14H18O4S/c1-14(2)17-11-10(8-15)16-13(12(11)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3
InChIKeyKVTIXVWSXKPVPY-UHFFFAOYSA-N
XLogP2.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol with MolForge

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Related Compounds

(3R,4S,5S)-5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2,3,4-triol
CID 46875261
(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
CID 46875291
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994
alpha-D-Ribofuranoside 2,3-O-isopropylidene-1-phenylthio-5-(t-butyldimethylsilyl)-
CID 91713347
1-Ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
CID 89390644
D-Mannofuranoside, 2,3:5,6-di-O-isopropylidene-1-phenylthio-
CID 603717
Phenyl 1-Thio-alpha-L-rhamnopyranoside
CID 11021499
(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 1-thio-beta-l-fucopyranoside
CID 54499710

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol?
The IUPAC name of (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol (CID 599222) is (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol.
What is the SMILES notation for (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol?
The canonical SMILES for (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol is CC1(C)OC2C(CO)OC(Sc3ccccc3)C2O1.
What is the InChIKey of (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol?
The InChIKey is KVTIXVWSXKPVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2)17-11-10(8-15)16-13(12(11)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3.
What are the key properties of (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol?
(2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol has a molecular weight of 282.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-phenylsulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanol is sourced from PubChem (CID 599222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).