1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one

C17H20N2O2S — CID 102397213

IUPAC1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one
SMILESCc1ccc(S[C@H]2C[C@H]3CCC[C@@]3(CC(=O)C=[N+]=[N-])O2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12-4-6-15(7-5-12)22-16-9-13-3-2-8-17(13,21-16)10-14(20)11-19-18/h4-7,11,13,16H,2-3,8-10H2,1H3/t13-,16+,17+/m1/s1
InChIKeyMQZIPUYBLNROAX-COXVUDFISA-N
MW316.43 g/mol
LogP3.63
Rot. Bonds5

About 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one

1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one (PubChem CID 102397213) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one.

Molecular Properties

Compound Name1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one
PubChem CID102397213
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one
SMILESCc1ccc(S[C@H]2C[C@H]3CCC[C@@]3(CC(=O)C=[N+]=[N-])O2)cc1
InChIInChI=1S/C17H20N2O2S/c1-12-4-6-15(7-5-12)22-16-9-13-3-2-8-17(13,21-16)10-14(20)11-19-18/h4-7,11,13,16H,2-3,8-10H2,1H3/t13-,16+,17+/m1/s1
InChIKeyMQZIPUYBLNROAX-COXVUDFISA-N
XLogP3.63
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one with MolForge

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Related Compounds

1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one
CID 101270790
ethyl 2-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
CID 102397204
ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
CID 102397205
1-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one
CID 102397211
ethyl 4-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-2-diazo-3-oxobutanoate
CID 102595406

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one?
The IUPAC name of 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one (CID 102397213) is 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one.
What is the SMILES notation for 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one?
The canonical SMILES for 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one is Cc1ccc(S[C@H]2C[C@H]3CCC[C@@]3(CC(=O)C=[N+]=[N-])O2)cc1.
What is the InChIKey of 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one?
The InChIKey is MQZIPUYBLNROAX-COXVUDFISA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-4-6-15(7-5-12)22-16-9-13-3-2-8-17(13,21-16)10-14(20)11-19-18/h4-7,11,13,16H,2-3,8-10H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one?
1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one has a molecular weight of 316.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]-3-diazopropan-2-one is sourced from PubChem (CID 102397213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).