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

C9H16O3S — CID 115094553

IUPAC[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(CC2CCCS2)O1
InChIInChI=1S/C9H16O3S/c10-5-7-6-11-9(12-7)4-8-2-1-3-13-8/h7-10H,1-6H2
InChIKeyDIVPZKKTQSARHI-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.01
Rot. Bonds3

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

[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 115094553) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol
PubChem CID115094553
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(CC2CCCS2)O1
InChIInChI=1S/C9H16O3S/c10-5-7-6-11-9(12-7)4-8-2-1-3-13-8/h7-10H,1-6H2
InChIKeyDIVPZKKTQSARHI-UHFFFAOYSA-N
XLogP1.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(2R,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022417
(2S,3S,4S,5S)-2-methoxy-5-(octylsulfanylmethyl)oxolane-3,4-diol
CID 25022418
(2S,3S,4S,5R)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576720
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
5-(Ethylsulfanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295502
(3S,4S,5S)-2-hexylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574821
(3S,4S,5R)-2-hexylsulfanyl-5-methoxy-tetrahydrofuran-3,4-diol
CID 86574824
1-(2,2-Dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol
CID 70235946
3-Methoxy-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol
CID 73807910

Frequently Asked Questions

What is the IUPAC name of [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol (CID 115094553) is [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol is OCC1COC(CC2CCCS2)O1.
What is the InChIKey of [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is DIVPZKKTQSARHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-5-7-6-11-9(12-7)4-8-2-1-3-13-8/h7-10H,1-6H2.
What are the key properties of [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol?
[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 204.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 115094553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).