tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate

C13H24O3S2 — CID 135070078

IUPACtert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
SMILESCC(C)(C)OC(=O)CCC[C@@H](O)C1SCCCS1
InChIInChI=1S/C13H24O3S2/c1-13(2,3)16-11(15)7-4-6-10(14)12-17-8-5-9-18-12/h10,12,14H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyGCNYFHPPACJPJO-SNVBAGLBSA-N
MW292.47 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate

tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate (PubChem CID 135070078) has the molecular formula C13H24O3S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate.

Molecular Properties

Compound Nametert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
PubChem CID135070078
Molecular FormulaC13H24O3S2
Molecular Weight292.47 g/mol
Exact Mass292.12
IUPAC Nametert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
SMILESCC(C)(C)OC(=O)CCC[C@@H](O)C1SCCCS1
InChIInChI=1S/C13H24O3S2/c1-13(2,3)16-11(15)7-4-6-10(14)12-17-8-5-9-18-12/h10,12,14H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyGCNYFHPPACJPJO-SNVBAGLBSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
CID 134878913
tert-butyl (5S)-5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135070552
Tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135076391
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
6-(3-Hydroxypropylsulfanylmethyl)oxan-2-one
CID 143265738
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
CID 101381735
Methyl 3-(3-hydroxythian-4-yl)propanoate
CID 105456712
methyl 3-[(3S,4S)-3-hydroxythian-4-yl]propanoate
CID 105530514
methyl 3-[(3R,4S)-3-hydroxythian-4-yl]propanoate
CID 105530887
Ethyl 5-hydroxythiane-2-carboxylate
CID 119053679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate?
The IUPAC name of tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate (CID 135070078) is tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate.
What is the SMILES notation for tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate?
The canonical SMILES for tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate is CC(C)(C)OC(=O)CCC[C@@H](O)C1SCCCS1.
What is the InChIKey of tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate?
The InChIKey is GCNYFHPPACJPJO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24O3S2/c1-13(2,3)16-11(15)7-4-6-10(14)12-17-8-5-9-18-12/h10,12,14H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate?
tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate has a molecular weight of 292.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate is sourced from PubChem (CID 135070078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).