3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine

C9H14OS — CID 58183461

IUPAC3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine
SMILESC1COC2=C(CCCC2)SC1
InChIInChI=1S/C9H14OS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H2
InChIKeyBWCBRPFNMDKACM-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.93
Rot. Bonds

About 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine

3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine (PubChem CID 58183461) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine.

Molecular Properties

Compound Name3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine
PubChem CID58183461
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine
SMILESC1COC2=C(CCCC2)SC1
InChIInChI=1S/C9H14OS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H2
InChIKeyBWCBRPFNMDKACM-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine?
The IUPAC name of 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine (CID 58183461) is 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine.
What is the SMILES notation for 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine?
The canonical SMILES for 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine is C1COC2=C(CCCC2)SC1.
What is the InChIKey of 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine?
The InChIKey is BWCBRPFNMDKACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H2.
What are the key properties of 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine?
3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine has a molecular weight of 170.28 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,9-hexahydro-2H-1,5-benzoxathiepine is sourced from PubChem (CID 58183461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).