3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol

C14H26O3S2 — CID 11748802

IUPAC3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
SMILESCC1(CCCC2(CCCO)SCCCS2)OCCO1
InChIInChI=1S/C14H26O3S2/c1-13(16-9-10-17-13)5-2-6-14(7-3-8-15)18-11-4-12-19-14/h15H,2-12H2,1H3
InChIKeyVIUNMLKRVVGGNF-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.26
Rot. Bonds7

About 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol

3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol (PubChem CID 11748802) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
PubChem CID11748802
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
SMILESCC1(CCCC2(CCCO)SCCCS2)OCCO1
InChIInChI=1S/C14H26O3S2/c1-13(16-9-10-17-13)5-2-6-14(7-3-8-15)18-11-4-12-19-14/h15H,2-12H2,1H3
InChIKeyVIUNMLKRVVGGNF-UHFFFAOYSA-N
XLogP3.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol
CID 14444541
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
2beta,6beta-Adamantanebis(methanesulfonate)
CID 583625
1,3-Dithiane, 2-(3-hydroxybutyl)-2-[3-(1-ethoxyethoxy)propyl]-
CID 588566
2-[2-[2-(2,2-Dimethoxyethyl)-1,3-dithian-2-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11638375
(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10042776
(1R)-1-[(4R,5R)-5-[(1R)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10404886
(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 10428113
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
CID 10432973
(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol
CID 11013609
(4R,5S)-4-ethyl-2,2-dimethyl-5-[3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 11023121

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
The IUPAC name of 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol (CID 11748802) is 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
The canonical SMILES for 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol is CC1(CCCC2(CCCO)SCCCS2)OCCO1.
What is the InChIKey of 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
The InChIKey is VIUNMLKRVVGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-13(16-9-10-17-13)5-2-6-14(7-3-8-15)18-11-4-12-19-14/h15H,2-12H2,1H3.
What are the key properties of 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol?
3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol has a molecular weight of 306.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,3-dithian-2-yl]propan-1-ol is sourced from PubChem (CID 11748802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).