octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate

C16H30O3S2 — CID 15626215

IUPACoctyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate
SMILESCCCCCCCCOC(=O)CC(O)CC1SCCCS1
InChIInChI=1S/C16H30O3S2/c1-2-3-4-5-6-7-9-19-15(18)12-14(17)13-16-20-10-8-11-21-16/h14,16-17H,2-13H2,1H3
InChIKeyRMLAGHFPLRQDDE-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.23
Rot. Bonds11

About octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate

octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate (PubChem CID 15626215) has the molecular formula C16H30O3S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameoctyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate
PubChem CID15626215
Molecular FormulaC16H30O3S2
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC Nameoctyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate
SMILESCCCCCCCCOC(=O)CC(O)CC1SCCCS1
InChIInChI=1S/C16H30O3S2/c1-2-3-4-5-6-7-9-19-15(18)12-14(17)13-16-20-10-8-11-21-16/h14,16-17H,2-13H2,1H3
InChIKeyRMLAGHFPLRQDDE-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
(9S,17S)-9-hydroxy-17-pentyl-16-oxa-1,5-dithiaspiro[5.13]nonadec-11-yn-15-one
CID 13872769
ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
CID 134937719
18-Hydroxy-10-pentyl-11-oxa-1,5-dithia-spiro[5.13]nonadec-15-yn-12-one
CID 625946
(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
CID 11459322
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
3-Heptoxythiolane-2-carboxylic acid
CID 18952931
3-Decoxythiolane-2-carboxylic acid
CID 18952961
Decyl 3-hydroxythiolane-2-carboxylate
CID 18952977
Octyl 3-hydroxythiolane-2-carboxylate
CID 18952979
Heptyl 3-hydroxythiolane-2-carboxylate
CID 18952993

Frequently Asked Questions

What is the IUPAC name of octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate?
The IUPAC name of octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate (CID 15626215) is octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate?
The canonical SMILES for octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate is CCCCCCCCOC(=O)CC(O)CC1SCCCS1.
What is the InChIKey of octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate?
The InChIKey is RMLAGHFPLRQDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S2/c1-2-3-4-5-6-7-9-19-15(18)12-14(17)13-16-20-10-8-11-21-16/h14,16-17H,2-13H2,1H3.
What are the key properties of octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate?
octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate has a molecular weight of 334.55 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(1,3-dithian-2-yl)-3-hydroxybutanoate is sourced from PubChem (CID 15626215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).