(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane

C12H22O2S2 — CID 11322999

IUPAC(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](CCCC2SCCCS2)O1
InChIInChI=1S/C12H22O2S2/c1-12(2)13-9-10(14-12)5-3-6-11-15-7-4-8-16-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyAWCVZBPVGYNBID-JTQLQIEISA-N
MW262.44 g/mol
LogP3.50
Rot. Bonds4

About (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11322999) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11322999
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OC[C@H](CCCC2SCCCS2)O1
InChIInChI=1S/C12H22O2S2/c1-12(2)13-9-10(14-12)5-3-6-11-15-7-4-8-16-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyAWCVZBPVGYNBID-JTQLQIEISA-N
XLogP3.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,8-Dithiaspiro[2.5]octan-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 495486
1,4-Dioxa-9,12-dithiadispiro[4.2.48.25]tetradecane
CID 23529862
4-[(2R)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 376111
1,4-Dioxaspiro[4.5]decane, 8-(methylthio)-
CID 567366
4-(1,3-Dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
(2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
CID 11207748
2-(2-Methyl-1,3-dithiolan-2-yl)-2-propyl-1,3-dioxolane
CID 12296895
(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
(3S)-3-[3-(1,3-dithian-2-yl)propyl]-1,4-dioxaspiro[4.5]decane
CID 134878056
(4S)-4-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134895134
(4S,5R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134974732
(7R,9R)-9-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecane
CID 135030978

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane (CID 11322999) is (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OC[C@H](CCCC2SCCCS2)O1.
What is the InChIKey of (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is AWCVZBPVGYNBID-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O2S2/c1-12(2)13-9-10(14-12)5-3-6-11-15-7-4-8-16-11/h10-11H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 262.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(1,3-dithian-2-yl)propyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11322999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).