[4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide

C9H18N2O7S3 — CID 90769183

IUPAC[4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
SMILESCC1=C(SCS(N)(=O)=O)S(=O)(=O)C(C)(O)CC1NC(O)O
InChIInChI=1S/C9H18N2O7S3/c1-5-6(11-8(12)13)3-9(2,14)21(17,18)7(5)19-4-20(10,15)16/h6,8,11-14H,3-4H2,1-2H3,(H2,10,15,16)
InChIKeyVWNNANDGOJCCPR-UHFFFAOYSA-N
MW362.45 g/mol
LogP-2.05
Rot. Bonds5

About [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide

[4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide (PubChem CID 90769183) has the molecular formula C9H18N2O7S3 and a molecular weight of 362.45 g/mol. Its IUPAC name is [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide.

Molecular Properties

Compound Name[4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
PubChem CID90769183
Molecular FormulaC9H18N2O7S3
Molecular Weight362.45 g/mol
Exact Mass362.03
IUPAC Name[4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide
SMILESCC1=C(SCS(N)(=O)=O)S(=O)(=O)C(C)(O)CC1NC(O)O
InChIInChI=1S/C9H18N2O7S3/c1-5-6(11-8(12)13)3-9(2,14)21(17,18)7(5)19-4-20(10,15)16/h6,8,11-14H,3-4H2,1-2H3,(H2,10,15,16)
InChIKeyVWNNANDGOJCCPR-UHFFFAOYSA-N
XLogP-2.05
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(Dihydroxymethylamino)-2-hydroxy-5-methyl-1,1-dioxo-2-(2,2,2-trihydroxyethyl)-3,4-dihydrothiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91042886
1-[[4-(1,1-dihydroxyethylamino)-2,5-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiopyran-6-yl]sulfanyl]ethenesulfonamide
CID 91131851

Frequently Asked Questions

What is the IUPAC name of [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
The IUPAC name of [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide (CID 90769183) is [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide.
What is the SMILES notation for [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
The canonical SMILES for [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide is CC1=C(SCS(N)(=O)=O)S(=O)(=O)C(C)(O)CC1NC(O)O.
What is the InChIKey of [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
The InChIKey is VWNNANDGOJCCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7S3/c1-5-6(11-8(12)13)3-9(2,14)21(17,18)7(5)19-4-20(10,15)16/h6,8,11-14H,3-4H2,1-2H3,(H2,10,15,16).
What are the key properties of [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide?
[4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide has a molecular weight of 362.45 g/mol, XLogP of -2.05, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dihydroxymethylamino)-2-hydroxy-2,5-dimethyl-1,1-dioxo-3,4-dihydrothiopyran-6-yl]sulfanylmethanesulfonamide is sourced from PubChem (CID 90769183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).