2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol

C16H30O3S2 — CID 134938164

IUPAC2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
SMILESC[C@H](CC1SCCCS1)C[C@@H]1OC(C)(C)OC1C(C)(C)O
InChIInChI=1S/C16H30O3S2/c1-11(10-13-20-7-6-8-21-13)9-12-14(15(2,3)17)19-16(4,5)18-12/h11-14,17H,6-10H2,1-5H3/t11-,12-,14?/m0/s1
InChIKeyCOIUQVQXMXRBKA-VHBIQUBJSA-N
MW334.55 g/mol
LogP3.89
Rot. Bonds5

About 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol

2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol (PubChem CID 134938164) has the molecular formula C16H30O3S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
PubChem CID134938164
Molecular FormulaC16H30O3S2
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC Name2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
SMILESC[C@H](CC1SCCCS1)C[C@@H]1OC(C)(C)OC1C(C)(C)O
InChIInChI=1S/C16H30O3S2/c1-11(10-13-20-7-6-8-21-13)9-12-14(15(2,3)17)19-16(4,5)18-12/h11-14,17H,6-10H2,1-5H3/t11-,12-,14?/m0/s1
InChIKeyCOIUQVQXMXRBKA-VHBIQUBJSA-N
XLogP3.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)pentan-3-ol
CID 13874752
(2R,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 14138664
(2S)-2-[(5R)-5-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 134874881
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134937597
(2S,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134938232
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
CID 134350721
3-(1,3-Dithian-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-9-(2-methoxyethoxymethoxy)-4,8-dimethylnonan-4-ol
CID 140324804
(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol
CID 10093620
(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10903246

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The IUPAC name of 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol (CID 134938164) is 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol.
What is the SMILES notation for 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The canonical SMILES for 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol is C[C@H](CC1SCCCS1)C[C@@H]1OC(C)(C)OC1C(C)(C)O.
What is the InChIKey of 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
The InChIKey is COIUQVQXMXRBKA-VHBIQUBJSA-N. The full InChI is InChI=1S/C16H30O3S2/c1-11(10-13-20-7-6-8-21-13)9-12-14(15(2,3)17)19-16(4,5)18-12/h11-14,17H,6-10H2,1-5H3/t11-,12-,14?/m0/s1.
What are the key properties of 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol?
2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol has a molecular weight of 334.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol is sourced from PubChem (CID 134938164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).