1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane

C14H22N2O5S3 — CID 160845689

IUPAC1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane
SMILESCC1(C)Oc2cc([N+](=O)[O-])sc2C(N2CCCCC2=O)[C@@H]1O.S.S
InChIInChI=1S/C14H18N2O5S.2H2S/c1-14(2)13(18)11(15-6-4-3-5-9(15)17)12-8(21-14)7-10(22-12)16(19)20;;/h7,11,13,18H,3-6H2,1-2H3;2*1H2/t11?,13-;;/m0../s1
InChIKeySIPOKROMBRWBJV-UAAMANLASA-N
MW394.54 g/mol
LogP2.47
Rot. Bonds2

About 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane

1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane (PubChem CID 160845689) has the molecular formula C14H22N2O5S3 and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane.

Molecular Properties

Compound Name1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane
PubChem CID160845689
Molecular FormulaC14H22N2O5S3
Molecular Weight394.54 g/mol
Exact Mass394.07
IUPAC Name1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane
SMILESCC1(C)Oc2cc([N+](=O)[O-])sc2C(N2CCCCC2=O)[C@@H]1O.S.S
InChIInChI=1S/C14H18N2O5S.2H2S/c1-14(2)13(18)11(15-6-4-3-5-9(15)17)12-8(21-14)7-10(22-12)16(19)20;;/h7,11,13,18H,3-6H2,1-2H3;2*1H2/t11?,13-;;/m0../s1
InChIKeySIPOKROMBRWBJV-UAAMANLASA-N
XLogP2.47
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane?
The IUPAC name of 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane (CID 160845689) is 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane.
What is the SMILES notation for 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane?
The canonical SMILES for 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane is CC1(C)Oc2cc([N+](=O)[O-])sc2C(N2CCCCC2=O)[C@@H]1O.S.S.
What is the InChIKey of 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane?
The InChIKey is SIPOKROMBRWBJV-UAAMANLASA-N. The full InChI is InChI=1S/C14H18N2O5S.2H2S/c1-14(2)13(18)11(15-6-4-3-5-9(15)17)12-8(21-14)7-10(22-12)16(19)20;;/h7,11,13,18H,3-6H2,1-2H3;2*1H2/t11?,13-;;/m0../s1.
What are the key properties of 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane?
1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane has a molecular weight of 394.54 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-hydroxy-5,5-dimethyl-2-nitro-6,7-dihydrothieno[3,2-b]pyran-7-yl]piperidin-2-one;sulfane is sourced from PubChem (CID 160845689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).