6-thiophen-3-yl-1,4-dioxepan-6-ol

C9H12O3S — CID 126981802

IUPAC6-thiophen-3-yl-1,4-dioxepan-6-ol
SMILESOC1(c2ccsc2)COCCOC1
InChIInChI=1S/C9H12O3S/c10-9(8-1-4-13-5-8)6-11-2-3-12-7-9/h1,4-5,10H,2-3,6-7H2
InChIKeyAKGDITTWPVWALU-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.98
Rot. Bonds1

About 6-thiophen-3-yl-1,4-dioxepan-6-ol

6-thiophen-3-yl-1,4-dioxepan-6-ol (PubChem CID 126981802) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 6-thiophen-3-yl-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-thiophen-3-yl-1,4-dioxepan-6-ol
PubChem CID126981802
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name6-thiophen-3-yl-1,4-dioxepan-6-ol
SMILESOC1(c2ccsc2)COCCOC1
InChIInChI=1S/C9H12O3S/c10-9(8-1-4-13-5-8)6-11-2-3-12-7-9/h1,4-5,10H,2-3,6-7H2
InChIKeyAKGDITTWPVWALU-UHFFFAOYSA-N
XLogP0.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4,4-dimethyl-1-thiophen-3-ylcycloheptan-1-ol
CID 65099568
3-thiophen-3-ylpiperidin-3-ol
CID 65099666
4-phenyl-1-thiophen-3-ylcyclohexan-1-ol
CID 65099659
4-ethyl-1-thiophen-3-ylcycloheptan-1-ol
CID 65099566
1-propan-2-yl-4-thiophen-3-ylazepan-4-ol
CID 65099457
1-thiophen-3-ylcyclohexa-2,4-dien-1-ol
CID 174801358
3-thiophen-2-yloxolan-3-ol
CID 63331558
1-thiophen-3-ylcyclopentane-1-carbonyl chloride
CID 45081256
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CID 142418465

Frequently Asked Questions

What is the IUPAC name of 6-thiophen-3-yl-1,4-dioxepan-6-ol?
The IUPAC name of 6-thiophen-3-yl-1,4-dioxepan-6-ol (CID 126981802) is 6-thiophen-3-yl-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-thiophen-3-yl-1,4-dioxepan-6-ol?
The canonical SMILES for 6-thiophen-3-yl-1,4-dioxepan-6-ol is OC1(c2ccsc2)COCCOC1.
What is the InChIKey of 6-thiophen-3-yl-1,4-dioxepan-6-ol?
The InChIKey is AKGDITTWPVWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-9(8-1-4-13-5-8)6-11-2-3-12-7-9/h1,4-5,10H,2-3,6-7H2.
What are the key properties of 6-thiophen-3-yl-1,4-dioxepan-6-ol?
6-thiophen-3-yl-1,4-dioxepan-6-ol has a molecular weight of 200.26 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-3-yl-1,4-dioxepan-6-ol is sourced from PubChem (CID 126981802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).