(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol

C19H36O3S2 — CID 14358976

IUPAC(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol
SMILESCCC1(CC)COC(C)(CCCC2(C[C@H](C)O)SCCCS2)OC1
InChIInChI=1S/C19H36O3S2/c1-5-18(6-2)14-21-17(4,22-15-18)9-7-10-19(13-16(3)20)23-11-8-12-24-19/h16,20H,5-15H2,1-4H3/t16-/m0/s1
InChIKeyXJCHOAJVNHZXKQ-INIZCTEOSA-N
MW376.63 g/mol
LogP5.06
Rot. Bonds8

About (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol

(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol (PubChem CID 14358976) has the molecular formula C19H36O3S2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol
PubChem CID14358976
Molecular FormulaC19H36O3S2
Molecular Weight376.63 g/mol
Exact Mass376.21
IUPAC Name(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol
SMILESCCC1(CC)COC(C)(CCCC2(C[C@H](C)O)SCCCS2)OC1
InChIInChI=1S/C19H36O3S2/c1-5-18(6-2)14-21-17(4,22-15-18)9-7-10-19(13-16(3)20)23-11-8-12-24-19/h16,20H,5-15H2,1-4H3/t16-/m0/s1
InChIKeyXJCHOAJVNHZXKQ-INIZCTEOSA-N
XLogP5.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol (CID 14358976) is (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol is CCC1(CC)COC(C)(CCCC2(C[C@H](C)O)SCCCS2)OC1.
What is the InChIKey of (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol?
The InChIKey is XJCHOAJVNHZXKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H36O3S2/c1-5-18(6-2)14-21-17(4,22-15-18)9-7-10-19(13-16(3)20)23-11-8-12-24-19/h16,20H,5-15H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol?
(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol has a molecular weight of 376.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol is sourced from PubChem (CID 14358976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).