tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate

C16H28O3S2 — CID 101381736

IUPACtert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
SMILESCCC1([C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@H]2C(C)O)SCCCS1
InChIInChI=1S/C16H28O3S2/c1-6-16(20-8-7-9-21-16)13-11(10(2)17)12(13)14(18)19-15(3,4)5/h10-13,17H,6-9H2,1-5H3/t10?,11-,12+,13+/m1/s1
InChIKeyAIEPLHFSQLTJEM-JUIFTKJUSA-N
MW332.53 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate

tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate (PubChem CID 101381736) has the molecular formula C16H28O3S2 and a molecular weight of 332.53 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
PubChem CID101381736
Molecular FormulaC16H28O3S2
Molecular Weight332.53 g/mol
Exact Mass332.15
IUPAC Nametert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
SMILESCCC1([C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@H]2C(C)O)SCCCS1
InChIInChI=1S/C16H28O3S2/c1-6-16(20-8-7-9-21-16)13-11(10(2)17)12(13)14(18)19-15(3,4)5/h10-13,17H,6-9H2,1-5H3/t10?,11-,12+,13+/m1/s1
InChIKeyAIEPLHFSQLTJEM-JUIFTKJUSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10679169
Ethyl(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902461
methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 67560382
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931
methyl (1S,2S,3R)-2-(1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate
CID 101381735
Methyl 3-(4-hydroxythian-3-yl)propanoate
CID 105456713
methyl 3-[(3R,4R)-4-hydroxythian-3-yl]propanoate
CID 105530455
methyl 3-[(3R,4S)-4-hydroxythian-3-yl]propanoate
CID 105530811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate (CID 101381736) is tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate is CCC1([C@@H]2[C@@H](C(=O)OC(C)(C)C)[C@H]2C(C)O)SCCCS1.
What is the InChIKey of tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
The InChIKey is AIEPLHFSQLTJEM-JUIFTKJUSA-N. The full InChI is InChI=1S/C16H28O3S2/c1-6-16(20-8-7-9-21-16)13-11(10(2)17)12(13)14(18)19-15(3,4)5/h10-13,17H,6-9H2,1-5H3/t10?,11-,12+,13+/m1/s1.
What are the key properties of tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate?
tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate has a molecular weight of 332.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3R)-2-(2-ethyl-1,3-dithian-2-yl)-3-(1-hydroxyethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101381736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).