(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol

C15H21BrO3S — CID 102829795

IUPAC(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
SMILESCc1sc(C(O)C2CCOC3(CCOCC3)C2)cc1Br
InChIInChI=1S/C15H21BrO3S/c1-10-12(16)8-13(20-10)14(17)11-2-5-19-15(9-11)3-6-18-7-4-15/h8,11,14,17H,2-7,9H2,1H3
InChIKeyNHUYBNSEVMLTJI-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.83
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol

(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol (PubChem CID 102829795) has the molecular formula C15H21BrO3S and a molecular weight of 361.30 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
PubChem CID102829795
Molecular FormulaC15H21BrO3S
Molecular Weight361.30 g/mol
Exact Mass360.04
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
SMILESCc1sc(C(O)C2CCOC3(CCOCC3)C2)cc1Br
InChIInChI=1S/C15H21BrO3S/c1-10-12(16)8-13(20-10)14(17)11-2-5-19-15(9-11)3-6-18-7-4-15/h8,11,14,17H,2-7,9H2,1H3
InChIKeyNHUYBNSEVMLTJI-UHFFFAOYSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dibromofuran-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79902558
1,9-dioxaspiro[5.5]undecan-4-yl-(5-methylfuran-3-yl)methanol
CID 115820856
(2,5-dimethylthiophen-3-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79913948
(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
[(4,5-dimethylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323230
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methyl-1,3-thiazol-5-yl)methanol
CID 105113831
(5-bromo-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906542
(2-amino-5-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 82697881
2,6-dioxaspiro[4.5]decan-9-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115823293
(2,5-dibromophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823298
(2,5-dimethylthiophen-3-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79912363
(4,5-dibromothiophen-2-yl)-(oxan-4-yl)methanol
CID 80535371

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol (CID 102829795) is (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol is Cc1sc(C(O)C2CCOC3(CCOCC3)C2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is NHUYBNSEVMLTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3S/c1-10-12(16)8-13(20-10)14(17)11-2-5-19-15(9-11)3-6-18-7-4-15/h8,11,14,17H,2-7,9H2,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
(4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 361.30 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 102829795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).