(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate

C16H27NO3S — CID 173418129

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate
SMILESCC(C)C1(C)CCCC(OC(=O)C=CS[C@@H]2CC[NH+]2[O-])C1
InChIInChI=1S/C16H27NO3S/c1-12(2)16(3)8-4-5-13(11-16)20-15(18)7-10-21-14-6-9-17(14)19/h7,10,12-14,17H,4-6,8-9,11H2,1-3H3/t13?,14-,16?/m1/s1
InChIKeyCWLNXZRDJSLFCG-NPCAHTBFSA-N
MW313.46 g/mol
LogP2.49
Rot. Bonds5

About (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate

(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate (PubChem CID 173418129) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate
PubChem CID173418129
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate
SMILESCC(C)C1(C)CCCC(OC(=O)C=CS[C@@H]2CC[NH+]2[O-])C1
InChIInChI=1S/C16H27NO3S/c1-12(2)16(3)8-4-5-13(11-16)20-15(18)7-10-21-14-6-9-17(14)19/h7,10,12-14,17H,4-6,8-9,11H2,1-3H3/t13?,14-,16?/m1/s1
InChIKeyCWLNXZRDJSLFCG-NPCAHTBFSA-N
XLogP2.49
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate (CID 173418129) is (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate is CC(C)C1(C)CCCC(OC(=O)C=CS[C@@H]2CC[NH+]2[O-])C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate?
The InChIKey is CWLNXZRDJSLFCG-NPCAHTBFSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-12(2)16(3)8-4-5-13(11-16)20-15(18)7-10-21-14-6-9-17(14)19/h7,10,12-14,17H,4-6,8-9,11H2,1-3H3/t13?,14-,16?/m1/s1.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate?
(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate has a molecular weight of 313.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 173418129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).