methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate

C11H18O3S2 — CID 101381735

IUPACmethyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(C)O)[C@@H]1C1SCCCS1
InChIInChI=1S/C11H18O3S2/c1-6(12)7-8(10(13)14-2)9(7)11-15-4-3-5-16-11/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8+,9+/m1/s1
InChIKeyZVTXLRTWXYMWTK-UXGQUHLOSA-N
MW262.40 g/mol
LogP1.60
Rot. Bonds3

About methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate

methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate (PubChem CID 101381735) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
PubChem CID101381735
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Namemethyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C(C)O)[C@@H]1C1SCCCS1
InChIInChI=1S/C11H18O3S2/c1-6(12)7-8(10(13)14-2)9(7)11-15-4-3-5-16-11/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8+,9+/m1/s1
InChIKeyZVTXLRTWXYMWTK-UXGQUHLOSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10679169
3-[2-(1-Hydroxyethyl)-1,3-dithian-2-yl]-4,4,4-trifluoro-2-methylbutyric acid methyl ester
CID 54517210
tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 135070078
4-Hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid
CID 21474826
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 59712938
Ethyl(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902461
(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66902463
methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 67560382
(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 68592409
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen
CID 157366635
(3R)-3-[(2S,3S)-2-methyl-1,4-oxathian-3-yl]butanoic acid
CID 159953153
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate (CID 101381735) is methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](C(C)O)[C@@H]1C1SCCCS1.
What is the InChIKey of methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
The InChIKey is ZVTXLRTWXYMWTK-UXGQUHLOSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-6(12)7-8(10(13)14-2)9(7)11-15-4-3-5-16-11/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8+,9+/m1/s1.
What are the key properties of methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101381735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).