(3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol

C15H28O3S2 — CID 71714030

IUPAC(3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCC(O)[C@@H](C)C1(CCOC2CCCCO2)SCCCS1
InChIInChI=1S/C15H28O3S2/c1-12(13(2)16)15(19-10-5-11-20-15)7-9-18-14-6-3-4-8-17-14/h12-14,16H,3-11H2,1-2H3/t12-,13?,14?/m1/s1
InChIKeyPKMMXKPKHDKLFW-IYXRBSQSSA-N
MW320.52 g/mol
LogP3.50
Rot. Bonds6

About (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol

(3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol (PubChem CID 71714030) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol
PubChem CID71714030
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name(3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCC(O)[C@@H](C)C1(CCOC2CCCCO2)SCCCS1
InChIInChI=1S/C15H28O3S2/c1-12(13(2)16)15(19-10-5-11-20-15)7-9-18-14-6-3-4-8-17-14/h12-14,16H,3-11H2,1-2H3/t12-,13?,14?/m1/s1
InChIKeyPKMMXKPKHDKLFW-IYXRBSQSSA-N
XLogP3.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol with MolForge

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Related Compounds

(1R,2R)-1-(1,3-dithian-2-yl)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 13892494
(1S,2R)-1-(1,3-dithian-2-yl)-2-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 13892495
3-[2-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]-1,1-diethoxybutan-2-ol
CID 134936620
S-[[(2S,3S,4S,5R)-6-(3-hydroxypropoxy)-3,4,5-trimethyloxan-2-yl]methyl] ethanethioate
CID 57824379
1-(Oxan-3-yl)-2-[2-[2-(oxan-2-yloxy)ethylsulfinyl]ethylsulfinyl]ethanol
CID 67552252
1-(Oxan-3-yl)-2-[3-[2-(oxan-2-yloxy)ethylsulfinyl]propylsulfinyl]ethanol
CID 69874673
2-[2-(Ethylsulfanylmethyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161842534
8-Ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
CID 10823613
(3S,4R)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
CID 10859815
(3R,4S)-3-[(S)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
CID 10892224
(3R,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
CID 10902925
(3S,4R)-3-[(R)-hydroxy-[(3R,4R)-4-(methoxymethoxy)thian-3-yl]methyl]thian-4-ol
CID 10946781

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol (CID 71714030) is (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol is CC(O)[C@@H](C)C1(CCOC2CCCCO2)SCCCS1.
What is the InChIKey of (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is PKMMXKPKHDKLFW-IYXRBSQSSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-12(13(2)16)15(19-10-5-11-20-15)7-9-18-14-6-3-4-8-17-14/h12-14,16H,3-11H2,1-2H3/t12-,13?,14?/m1/s1.
What are the key properties of (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol?
(3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 320.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-(oxan-2-yloxy)ethyl]-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 71714030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).