(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C18H21N3O4S — CID 6548509

IUPAC(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(OCc2nn([C@@H]3CC(=O)[C@@H]4OC[C@H]3O4)c(=S)n2C)cc1C
InChIInChI=1S/C18H21N3O4S/c1-10-4-5-12(6-11(10)2)23-9-16-19-21(18(26)20(16)3)13-7-14(22)17-24-8-15(13)25-17/h4-6,13,15,17H,7-9H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyXWSJMECLGXIJTR-FRFSOERESA-N
MW375.45 g/mol
LogP2.40
Rot. Bonds4

About (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6548509) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID6548509
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(OCc2nn([C@@H]3CC(=O)[C@@H]4OC[C@H]3O4)c(=S)n2C)cc1C
InChIInChI=1S/C18H21N3O4S/c1-10-4-5-12(6-11(10)2)23-9-16-19-21(18(26)20(16)3)13-7-14(22)17-24-8-15(13)25-17/h4-6,13,15,17H,7-9H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyXWSJMECLGXIJTR-FRFSOERESA-N
XLogP2.40
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11881708
2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 3948349
(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7103922
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 133269092
2-[4-[2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4650832
(1S,2S,5R)-2-[4-[2-[4-[(1R,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98063206
(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11895991
(1S,2R,5R)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548703
methyl 4-[4-[(1R,2S,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]benzoate
CID 11894084
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-methyl-3-[(4-methylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 22696139
5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 4058644

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6548509) is (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(OCc2nn([C@@H]3CC(=O)[C@@H]4OC[C@H]3O4)c(=S)n2C)cc1C.
What is the InChIKey of (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is XWSJMECLGXIJTR-FRFSOERESA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10-4-5-12(6-11(10)2)23-9-16-19-21(18(26)20(16)3)13-7-14(22)17-24-8-15(13)25-17/h4-6,13,15,17H,7-9H2,1-3H3/t13-,15-,17-/m1/s1.
What are the key properties of (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 375.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[3-[(3,4-dimethylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6548509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).