1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol

C15H15ClO3S — CID 65150505

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
SMILESOC(Cc1cccs1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H15ClO3S/c16-12-7-10(13(17)9-11-3-1-6-20-11)8-14-15(12)19-5-2-4-18-14/h1,3,6-8,13,17H,2,4-5,9H2
InChIKeyHOSQTJUIMCIFIO-UHFFFAOYSA-N
MW310.80 g/mol
LogP3.84
Rot. Bonds3

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol (PubChem CID 65150505) has the molecular formula C15H15ClO3S and a molecular weight of 310.80 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
PubChem CID65150505
Molecular FormulaC15H15ClO3S
Molecular Weight310.80 g/mol
Exact Mass310.04
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
SMILESOC(Cc1cccs1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H15ClO3S/c16-12-7-10(13(17)9-11-3-1-6-20-11)8-14-15(12)19-5-2-4-18-14/h1,3,6-8,13,17H,2,4-5,9H2
InChIKeyHOSQTJUIMCIFIO-UHFFFAOYSA-N
XLogP3.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
CID 65150352
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
1-(5-chlorothiophen-3-yl)-2-thiophen-2-ylethanol
CID 130767599
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61006582
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
CID 65099963
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol (CID 65150505) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol is OC(Cc1cccs1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol?
The InChIKey is HOSQTJUIMCIFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S/c16-12-7-10(13(17)9-11-3-1-6-20-11)8-14-15(12)19-5-2-4-18-14/h1,3,6-8,13,17H,2,4-5,9H2.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol has a molecular weight of 310.80 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol is sourced from PubChem (CID 65150505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).