[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid

C17H23N3O5S2 — CID 118523687

IUPAC[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid
SMILESCC1C[C@@H](c2ccncc2N=C=S)C[C@@H](NC(=O)O)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C17H23N3O5S2/c1-11-7-12(13-3-4-18-9-15(13)19-10-26)8-14(20-17(21)22)16(11)25-5-6-27(2,23)24/h3-4,9,11-12,14,16,20H,5-8H2,1-2H3,(H,21,22)/t11?,12-,14-,16+/m1/s1
InChIKeyXANZXODTXCNEIU-USEPLDAASA-N
MW413.52 g/mol
LogP2.40
Rot. Bonds7

About [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid

[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid (PubChem CID 118523687) has the molecular formula C17H23N3O5S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid
PubChem CID118523687
Molecular FormulaC17H23N3O5S2
Molecular Weight413.52 g/mol
Exact Mass413.11
IUPAC Name[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid
SMILESCC1C[C@@H](c2ccncc2N=C=S)C[C@@H](NC(=O)O)[C@H]1OCCS(C)(=O)=O
InChIInChI=1S/C17H23N3O5S2/c1-11-7-12(13-3-4-18-9-15(13)19-10-26)8-14(20-17(21)22)16(11)25-5-6-27(2,23)24/h3-4,9,11-12,14,16,20H,5-8H2,1-2H3,(H,21,22)/t11?,12-,14-,16+/m1/s1
InChIKeyXANZXODTXCNEIU-USEPLDAASA-N
XLogP2.40
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid (CID 118523687) is [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid is CC1C[C@@H](c2ccncc2N=C=S)C[C@@H](NC(=O)O)[C@H]1OCCS(C)(=O)=O.
What is the InChIKey of [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid?
The InChIKey is XANZXODTXCNEIU-USEPLDAASA-N. The full InChI is InChI=1S/C17H23N3O5S2/c1-11-7-12(13-3-4-18-9-15(13)19-10-26)8-14(20-17(21)22)16(11)25-5-6-27(2,23)24/h3-4,9,11-12,14,16,20H,5-8H2,1-2H3,(H,21,22)/t11?,12-,14-,16+/m1/s1.
What are the key properties of [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid?
[(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid has a molecular weight of 413.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R)-5-(3-isothiocyanato-4-pyridinyl)-3-methyl-2-(2-methylsulfonylethoxy)cyclohexyl]carbamic acid is sourced from PubChem (CID 118523687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).