3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol

C16H32O5S2 — CID 134936620

IUPAC3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol
SMILESCCOC(OCC)C(O)C(C)C1(CC(OC)OC)SCCCS1
InChIInChI=1S/C16H32O5S2/c1-6-20-15(21-7-2)14(17)12(3)16(11-13(18-4)19-5)22-9-8-10-23-16/h12-15,17H,6-11H2,1-5H3
InChIKeyCXCMGKQGOVYVAX-UHFFFAOYSA-N
MW368.56 g/mol
LogP2.96
Rot. Bonds11

About 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol

3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol (PubChem CID 134936620) has the molecular formula C16H32O5S2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol.

Molecular Properties

Compound Name3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol
PubChem CID134936620
Molecular FormulaC16H32O5S2
Molecular Weight368.56 g/mol
Exact Mass368.17
IUPAC Name3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol
SMILESCCOC(OCC)C(O)C(C)C1(CC(OC)OC)SCCCS1
InChIInChI=1S/C16H32O5S2/c1-6-20-15(21-7-2)14(17)12(3)16(11-13(18-4)19-5)22-9-8-10-23-16/h12-15,17H,6-11H2,1-5H3
InChIKeyCXCMGKQGOVYVAX-UHFFFAOYSA-N
XLogP2.96
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,6-Dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol
CID 134173596
(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
CID 134985915
1-[2-[2-(Oxan-2-yloxy)ethoxy]ethylsulfanyl]-3-(3,7,11,15-tetramethylhexadecoxy)propan-2-ol
CID 19901099
Actinium;2-ethyl-6-ethylsulfanyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-5-methyloxan-3-ol
CID 21339737
(2R,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53826941
(2R,3R,4S,5R,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53826942
(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57059595
(2S,3R,4S,5R,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57171826
(2S)-2-[(6R)-6-ethoxy-4,5-dihydroxy-2-(propylsulfanylmethyl)oxan-3-yl]oxy-5-ethyl-6-(hydroxymethyl)oxane-3,4-diol
CID 57920885
(2R)-2-ethoxy-5-ethyl-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920888
(2S)-2-[(6R)-4,5-dihydroxy-6-methoxy-2-(propylsulfanylmethyl)oxan-3-yl]oxy-5-ethyl-6-(hydroxymethyl)oxane-3,4-diol
CID 57920892
(2R)-5-ethyl-2-methoxy-6-(propylsulfanylmethyl)oxane-3,4-diol
CID 57920899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol?
The IUPAC name of 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol (CID 134936620) is 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol.
What is the SMILES notation for 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol?
The canonical SMILES for 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol is CCOC(OCC)C(O)C(C)C1(CC(OC)OC)SCCCS1.
What is the InChIKey of 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol?
The InChIKey is CXCMGKQGOVYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5S2/c1-6-20-15(21-7-2)14(17)12(3)16(11-13(18-4)19-5)22-9-8-10-23-16/h12-15,17H,6-11H2,1-5H3.
What are the key properties of 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol?
3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol has a molecular weight of 368.56 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol is sourced from PubChem (CID 134936620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).