6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine

C9H12OS — CID 123614418

IUPAC6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine
SMILESCC1=CC2=C(CC1)OCCS2
InChIInChI=1S/C9H12OS/c1-7-2-3-8-9(6-7)11-5-4-10-8/h6H,2-5H2,1H3
InChIKeyOOXRWLBSFLBWRH-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.70
Rot. Bonds

About 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine

6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine (PubChem CID 123614418) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine.

Molecular Properties

Compound Name6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine
PubChem CID123614418
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine
SMILESCC1=CC2=C(CC1)OCCS2
InChIInChI=1S/C9H12OS/c1-7-2-3-8-9(6-7)11-5-4-10-8/h6H,2-5H2,1H3
InChIKeyOOXRWLBSFLBWRH-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydrothiopyrano-[3,2-b]pyran
CID 138376768
1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
1-Methoxy-4-(2-propan-2-yloxypropylsulfanyl)-2,3-dihydronaphthalene
CID 90005449
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
Ethane;2,3,4,6-tetrahydrothiopyrano[3,4-b]pyran
CID 143082910
1-Methoxy-4-[2-(2-methoxyethoxy)ethylsulfanylmethyl]cyclohexa-1,3-diene
CID 144680758
2,3,4,6-Tetrahydrothiopyrano[3,4-b]pyran
CID 143082911

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine?
The IUPAC name of 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine (CID 123614418) is 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine.
What is the SMILES notation for 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine?
The canonical SMILES for 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine is CC1=CC2=C(CC1)OCCS2.
What is the InChIKey of 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine?
The InChIKey is OOXRWLBSFLBWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7-2-3-8-9(6-7)11-5-4-10-8/h6H,2-5H2,1H3.
What are the key properties of 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine?
6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine has a molecular weight of 168.26 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,7,8-tetrahydro-1,4-benzoxathiine is sourced from PubChem (CID 123614418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).