[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

C16H29NO4S — CID 95354015

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H29NO4S/c1-12(2)14-5-4-13(3)10-15(14)21-16(18)11-17-6-8-22(19,20)9-7-17/h12-15H,4-11H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeyMEZUFUMVPDCIDL-QLFBSQMISA-N
MW331.48 g/mol
LogP1.72
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (PubChem CID 95354015) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
PubChem CID95354015
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H29NO4S/c1-12(2)14-5-4-13(3)10-15(14)21-16(18)11-17-6-8-22(19,20)9-7-17/h12-15H,4-11H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeyMEZUFUMVPDCIDL-QLFBSQMISA-N
XLogP1.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylpiperidin-1-yl)acetate
CID 3221410
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
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
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (CID 95354015) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1CCS(=O)(=O)CC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The InChIKey is MEZUFUMVPDCIDL-QLFBSQMISA-N. The full InChI is InChI=1S/C16H29NO4S/c1-12(2)14-5-4-13(3)10-15(14)21-16(18)11-17-6-8-22(19,20)9-7-17/h12-15H,4-11H2,1-3H3/t13-,14+,15-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate has a molecular weight of 331.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is sourced from PubChem (CID 95354015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).