(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate

C16H25NO3S — CID 70491328

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
SMILESC=C(SC1CC(=O)N1)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H25NO3S/c1-9(2)12-6-5-10(3)7-13(12)20-16(19)11(4)21-15-8-14(18)17-15/h9-10,12-13,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyACBJZYDYDSHJTL-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.08
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate (PubChem CID 70491328) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
PubChem CID70491328
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
SMILESC=C(SC1CC(=O)N1)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C16H25NO3S/c1-9(2)12-6-5-10(3)7-13(12)20-16(19)11(4)21-15-8-14(18)17-15/h9-10,12-13,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyACBJZYDYDSHJTL-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
CID 11782134
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 11300106
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 175427928
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-2-methyl-4,6-dioxocyclohexane-1-carboxylate
CID 24786679

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate (CID 70491328) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate is C=C(SC1CC(=O)N1)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
The InChIKey is ACBJZYDYDSHJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-9(2)12-6-5-10(3)7-13(12)20-16(19)11(4)21-15-8-14(18)17-15/h9-10,12-13,15H,4-8H2,1-3H3,(H,17,18).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate has a molecular weight of 311.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate is sourced from PubChem (CID 70491328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).