2-butyl-2-methyl-1,3-benzoxathiole

C12H16OS — CID 13331329

IUPAC2-butyl-2-methyl-1,3-benzoxathiole
SMILESCCCCC1(C)Oc2ccccc2S1
InChIInChI=1S/C12H16OS/c1-3-4-9-12(2)13-10-7-5-6-8-11(10)14-12/h5-8H,3-4,9H2,1-2H3
InChIKeyZXPPRLZVGKMIIA-UHFFFAOYSA-N
MW208.33 g/mol
LogP4.08
Rot. Bonds3

About 2-butyl-2-methyl-1,3-benzoxathiole

2-butyl-2-methyl-1,3-benzoxathiole (PubChem CID 13331329) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-butyl-2-methyl-1,3-benzoxathiole.

Molecular Properties

Compound Name2-butyl-2-methyl-1,3-benzoxathiole
PubChem CID13331329
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-butyl-2-methyl-1,3-benzoxathiole
SMILESCCCCC1(C)Oc2ccccc2S1
InChIInChI=1S/C12H16OS/c1-3-4-9-12(2)13-10-7-5-6-8-11(10)14-12/h5-8H,3-4,9H2,1-2H3
InChIKeyZXPPRLZVGKMIIA-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-pentyl-1,3-benzoxathiol-2-yl)-1H-indole
CID 134937120
methyl 2-(2-methyl-1,3-benzoxathiol-2-yl)propanoate
CID 15154819
2,2,3,3,4,4-hexabutylchromene
CID 151192967
CID 174499358
CID 174499358
2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone
CID 12652370
5-(2-hexyl-1,3-benzodioxol-2-yl)pentan-1-ol
CID 46211086
3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 21490320
N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine
CID 4197732
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
spiro[1,3-benzoxathiole-2,4'-tricyclo[5.2.1.02,6]decane]
CID 176765959
2-ethyl-2-propyl-3,1-benzoxathiin-4-one
CID 176765986
(9-hexylxanthen-9-yl)methanol
CID 59778269

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methyl-1,3-benzoxathiole?
The IUPAC name of 2-butyl-2-methyl-1,3-benzoxathiole (CID 13331329) is 2-butyl-2-methyl-1,3-benzoxathiole.
What is the SMILES notation for 2-butyl-2-methyl-1,3-benzoxathiole?
The canonical SMILES for 2-butyl-2-methyl-1,3-benzoxathiole is CCCCC1(C)Oc2ccccc2S1.
What is the InChIKey of 2-butyl-2-methyl-1,3-benzoxathiole?
The InChIKey is ZXPPRLZVGKMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-4-9-12(2)13-10-7-5-6-8-11(10)14-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-butyl-2-methyl-1,3-benzoxathiole?
2-butyl-2-methyl-1,3-benzoxathiole has a molecular weight of 208.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyl-1,3-benzoxathiole is sourced from PubChem (CID 13331329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).