[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol

C8H14O4S — CID 99978456

IUPAC[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol
SMILESO=S1(=O)C[C@H]2[C@H](CO)[C@@H](CO)[C@@H]2C1
InChIInChI=1S/C8H14O4S/c9-1-5-6(2-10)8-4-13(11,12)3-7(5)8/h5-10H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyGPCYTALYDSYBEW-NGJRWZKOSA-N
MW206.26 g/mol
LogP-1.12
Rot. Bonds2

About [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol

[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 99978456) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID99978456
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol
SMILESO=S1(=O)C[C@H]2[C@H](CO)[C@@H](CO)[C@@H]2C1
InChIInChI=1S/C8H14O4S/c9-1-5-6(2-10)8-4-13(11,12)3-7(5)8/h5-10H,1-4H2/t5-,6-,7+,8+/m1/s1
InChIKeyGPCYTALYDSYBEW-NGJRWZKOSA-N
XLogP-1.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
CID 102567556
9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol
CID 115032119
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
CID 11031451
(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 124780085
(1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 98163641
4,4-dioxo-4λ6-thiatricyclo[5.3.0.02,6]decane-9-carboxylic acid
CID 102567562
4-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 146652678
[1-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 64867746
3λ6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;hydrochloride
CID 170907548
1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 155010276

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol (CID 99978456) is [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol is O=S1(=O)C[C@H]2[C@H](CO)[C@@H](CO)[C@@H]2C1.
What is the InChIKey of [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is GPCYTALYDSYBEW-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H14O4S/c9-1-5-6(2-10)8-4-13(11,12)3-7(5)8/h5-10H,1-4H2/t5-,6-,7+,8+/m1/s1.
What are the key properties of [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 206.26 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-7-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 99978456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).