[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol

C10H18O3S — CID 115094595

IUPAC[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(CC2CCCSC2)O1
InChIInChI=1S/C10H18O3S/c11-5-9-6-12-10(13-9)4-8-2-1-3-14-7-8/h8-11H,1-7H2
InChIKeyBNJLHGWMOTYBTP-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.25
Rot. Bonds3

About [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol

[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 115094595) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
PubChem CID115094595
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(CC2CCCSC2)O1
InChIInChI=1S/C10H18O3S/c11-5-9-6-12-10(13-9)4-8-2-1-3-14-7-8/h8-11H,1-7H2
InChIKeyBNJLHGWMOTYBTP-UHFFFAOYSA-N
XLogP1.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)pentan-3-ol
CID 13874752
(2R)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920888
(2R)-5-ethyl-2-methoxy-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920899
(2R)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920901
(2S,4S)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 70961213
(2S,4S)-2-methoxy-5-methyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 70961216
(2S,4S)-5-ethyl-2-methoxy-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 70961226
2-[3-(2-Ethylbutylsulfanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123607022
2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-4-ol
CID 124112948
Ethane;5-ethyl-8-methylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-7-ol
CID 144386209
1-[5-(3-Butylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 164091778
(3S,7aS)-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol;2,2,4-trimethyl-1,3-dioxolane
CID 169106860

Frequently Asked Questions

What is the IUPAC name of [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol (CID 115094595) is [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol is OCC1COC(CC2CCCSC2)O1.
What is the InChIKey of [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is BNJLHGWMOTYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c11-5-9-6-12-10(13-9)4-8-2-1-3-14-7-8/h8-11H,1-7H2.
What are the key properties of [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol?
[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 218.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).