2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine

C10H16OS — CID 58183556

IUPAC2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine
SMILESC1CCSC2=C(CCCC2)OC1
InChIInChI=1S/C10H16OS/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-8H2
InChIKeyYQGPRQAQTGDHIE-UHFFFAOYSA-N
MW184.30 g/mol
LogP3.32
Rot. Bonds

About 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine

2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine (PubChem CID 58183556) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine.

Molecular Properties

Compound Name2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine
PubChem CID58183556
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine
SMILESC1CCSC2=C(CCCC2)OC1
InChIInChI=1S/C10H16OS/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-8H2
InChIKeyYQGPRQAQTGDHIE-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine?
The IUPAC name of 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine (CID 58183556) is 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine.
What is the SMILES notation for 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine?
The canonical SMILES for 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine is C1CCSC2=C(CCCC2)OC1.
What is the InChIKey of 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine?
The InChIKey is YQGPRQAQTGDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-8H2.
What are the key properties of 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine?
2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine has a molecular weight of 184.30 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7,8,9,10-octahydro-1,6-benzoxathiocine is sourced from PubChem (CID 58183556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).