(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol

C7H12O3S — CID 71466744

IUPAC(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol
SMILESO=S1(=O)CCC=C(CO)CC1
InChIInChI=1S/C7H12O3S/c8-6-7-2-1-4-11(9,10)5-3-7/h2,8H,1,3-6H2
InChIKeyMTIWIGYPMBFTHH-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.11
Rot. Bonds1

About (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol

(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol (PubChem CID 71466744) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol
PubChem CID71466744
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol
SMILESO=S1(=O)CCC=C(CO)CC1
InChIInChI=1S/C7H12O3S/c8-6-7-2-1-4-11(9,10)5-3-7/h2,8H,1,3-6H2
InChIKeyMTIWIGYPMBFTHH-UHFFFAOYSA-N
XLogP0.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol?
The IUPAC name of (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol (CID 71466744) is (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol.
What is the SMILES notation for (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol?
The canonical SMILES for (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol is O=S1(=O)CCC=C(CO)CC1.
What is the InChIKey of (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol?
The InChIKey is MTIWIGYPMBFTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-6-7-2-1-4-11(9,10)5-3-7/h2,8H,1,3-6H2.
What are the key properties of (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol?
(1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol has a molecular weight of 176.24 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-2,3,6,7-tetrahydrothiepin-4-yl)methanol is sourced from PubChem (CID 71466744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).