(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol

C8H14O3S — CID 639732

IUPAC(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol
SMILESO=S1(=O)CC[C@@]2(O)CCCC[C@H]21
InChIInChI=1S/C8H14O3S/c9-8-4-2-1-3-7(8)12(10,11)6-5-8/h7,9H,1-6H2/t7-,8+/m1/s1
InChIKeyLTPGCCLOQSOEOE-SFYZADRCSA-N
MW190.26 g/mol
LogP0.48
Rot. Bonds

About (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol

(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol (PubChem CID 639732) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol.

Molecular Properties

Compound Name(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol
PubChem CID639732
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol
SMILESO=S1(=O)CC[C@@]2(O)CCCC[C@H]21
InChIInChI=1S/C8H14O3S/c9-8-4-2-1-3-7(8)12(10,11)6-5-8/h7,9H,1-6H2/t7-,8+/m1/s1
InChIKeyLTPGCCLOQSOEOE-SFYZADRCSA-N
XLogP0.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol?
The IUPAC name of (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol (CID 639732) is (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol.
What is the SMILES notation for (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol?
The canonical SMILES for (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol is O=S1(=O)CC[C@@]2(O)CCCC[C@H]21.
What is the InChIKey of (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol?
The InChIKey is LTPGCCLOQSOEOE-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14O3S/c9-8-4-2-1-3-7(8)12(10,11)6-5-8/h7,9H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol?
(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol has a molecular weight of 190.26 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol is sourced from PubChem (CID 639732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).