2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane

C14H30O3S2 — CID 142088113

IUPAC2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane
SMILESCC.CC.CC1OC[C@@H](C(O)CC2SCCCS2)O1
InChIInChI=1S/C10H18O3S2.2C2H6/c1-7-12-6-9(13-7)8(11)5-10-14-3-2-4-15-10;2*1-2/h7-11H,2-6H2,1H3;2*1-2H3/t7?,8?,9-;;/m0../s1
InChIKeyHSNMLDKLNUAGBZ-QARXTFDTSA-N
MW310.53 g/mol
LogP3.75
Rot. Bonds3

About 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane

2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane (PubChem CID 142088113) has the molecular formula C14H30O3S2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane.

Molecular Properties

Compound Name2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane
PubChem CID142088113
Molecular FormulaC14H30O3S2
Molecular Weight310.53 g/mol
Exact Mass310.16
IUPAC Name2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane
SMILESCC.CC.CC1OC[C@@H](C(O)CC2SCCCS2)O1
InChIInChI=1S/C10H18O3S2.2C2H6/c1-7-12-6-9(13-7)8(11)5-10-14-3-2-4-15-10;2*1-2/h7-11H,2-6H2,1H3;2*1-2H3/t7?,8?,9-;;/m0../s1
InChIKeyHSNMLDKLNUAGBZ-QARXTFDTSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane with MolForge

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Related Compounds

(2S,3S,4S,5S)-2-(hexylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 24768571
(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
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 10858905
(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
(2S,3S,4S,5R,6S)-2-(1,3-dithiolan-2-yl)-6-methoxyoxane-3,4,5-triol
CID 14353192
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-(1,3-dithian-2-yl)ethanol
CID 14604460
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethanol
CID 14604461
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)ethane-1,2-diol
CID 101684964
2-(1,3-Di-thian-2-yl)-3-methoxymethyloxy-4,4-dimethyltetra-hydrofuran-2-ol
CID 129738419

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane?
The IUPAC name of 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane (CID 142088113) is 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane.
What is the SMILES notation for 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane?
The canonical SMILES for 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane is CC.CC.CC1OC[C@@H](C(O)CC2SCCCS2)O1.
What is the InChIKey of 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane?
The InChIKey is HSNMLDKLNUAGBZ-QARXTFDTSA-N. The full InChI is InChI=1S/C10H18O3S2.2C2H6/c1-7-12-6-9(13-7)8(11)5-10-14-3-2-4-15-10;2*1-2/h7-11H,2-6H2,1H3;2*1-2H3/t7?,8?,9-;;/m0../s1.
What are the key properties of 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane?
2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane has a molecular weight of 310.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-yl)-1-[(4S)-2-methyl-1,3-dioxolan-4-yl]ethanol;ethane is sourced from PubChem (CID 142088113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).