1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide

C12H24N2O11S3 — CID 91181901

IUPAC1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide
SMILESCOCC1=C(SC(C)S(N)(=O)=O)S(=O)(=O)CC(O)(O)C1NC(C)(O)C(O)(O)O
InChIInChI=1S/C12H24N2O11S3/c1-6(28(13,23)24)26-9-7(4-25-3)8(11(16,17)5-27(9,21)22)14-10(2,15)12(18,19)20/h6,8,14-20H,4-5H2,1-3H3,(H2,13,23,24)
InChIKeyRHXBKDNAOSRSHQ-UHFFFAOYSA-N
MW468.53 g/mol
LogP-4.38
Rot. Bonds8

About 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide

1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide (PubChem CID 91181901) has the molecular formula C12H24N2O11S3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide
PubChem CID91181901
Molecular FormulaC12H24N2O11S3
Molecular Weight468.53 g/mol
Exact Mass468.05
IUPAC Name1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide
SMILESCOCC1=C(SC(C)S(N)(=O)=O)S(=O)(=O)CC(O)(O)C1NC(C)(O)C(O)(O)O
InChIInChI=1S/C12H24N2O11S3/c1-6(28(13,23)24)26-9-7(4-25-3)8(11(16,17)5-27(9,21)22)14-10(2,15)12(18,19)20/h6,8,14-20H,4-5H2,1-3H3,(H2,13,23,24)
InChIKeyRHXBKDNAOSRSHQ-UHFFFAOYSA-N
XLogP-4.38
TPSA236.94 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500468.53
LogP ≤ 5-4.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(1,1-dihydroxyethylamino)-5,5,6-trihydroxy-3,6-dimethyl-1,1-dioxo-4H-thiopyran-2-yl]sulfanyl]ethenesulfonamide
CID 91050293
2-[3,3-Dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
CID 91114441
1-[[5-(hydroxymethyl)-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91328296
[4-(Ethylamino)-2,3,3-trihydroxy-5-(hydroxymethyl)-1,1-dioxo-2,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
CID 91425173

Frequently Asked Questions

What is the IUPAC name of 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide?
The IUPAC name of 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide (CID 91181901) is 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide.
What is the SMILES notation for 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide?
The canonical SMILES for 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide is COCC1=C(SC(C)S(N)(=O)=O)S(=O)(=O)CC(O)(O)C1NC(C)(O)C(O)(O)O.
What is the InChIKey of 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide?
The InChIKey is RHXBKDNAOSRSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O11S3/c1-6(28(13,23)24)26-9-7(4-25-3)8(11(16,17)5-27(9,21)22)14-10(2,15)12(18,19)20/h6,8,14-20H,4-5H2,1-3H3,(H2,13,23,24).
What are the key properties of 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide?
1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide has a molecular weight of 468.53 g/mol, XLogP of -4.38, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,3-dihydroxy-5-(methoxymethyl)-1,1-dioxo-4-(1,1,1,2-tetrahydroxypropan-2-ylamino)-2,4-dihydrothiopyran-6-yl]sulfanyl]ethanesulfonamide is sourced from PubChem (CID 91181901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).