(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol

C14H19BrO2S — CID 115380927

IUPAC(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
SMILESOC(c1sccc1Br)C1CCOC2(CCCC2)C1
InChIInChI=1S/C14H19BrO2S/c15-11-4-8-18-13(11)12(16)10-3-7-17-14(9-10)5-1-2-6-14/h4,8,10,12,16H,1-3,5-7,9H2
InChIKeyKNIGRYGBWVXXSC-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.28
Rot. Bonds2

About (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol

(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol (PubChem CID 115380927) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
PubChem CID115380927
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol
SMILESOC(c1sccc1Br)C1CCOC2(CCCC2)C1
InChIInChI=1S/C14H19BrO2S/c15-11-4-8-18-13(11)12(16)10-3-7-17-14(9-10)5-1-2-6-14/h4,8,10,12,16H,1-3,5-7,9H2
InChIKeyKNIGRYGBWVXXSC-UHFFFAOYSA-N
XLogP4.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-oxaspiro[5.5]undecan-4-yl(1,3-thiazol-2-yl)methanol
CID 113373079
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
(3-bromofuran-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 106886310
(2,4-dibromophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 107947647
(4-bromo-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 81437214
(4-methyl-1,3-thiazol-5-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 105115940
(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 115823077
(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 79906549
(4-bromo-2-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823158
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 81447084
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823213
2-[(3-bromothiophen-2-yl)-hydroxymethyl]cyclopentan-1-ol
CID 130360823

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
The IUPAC name of (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol (CID 115380927) is (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol.
What is the SMILES notation for (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
The canonical SMILES for (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol is OC(c1sccc1Br)C1CCOC2(CCCC2)C1.
What is the InChIKey of (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
The InChIKey is KNIGRYGBWVXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c15-11-4-8-18-13(11)12(16)10-3-7-17-14(9-10)5-1-2-6-14/h4,8,10,12,16H,1-3,5-7,9H2.
What are the key properties of (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol?
(3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol has a molecular weight of 331.28 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanol is sourced from PubChem (CID 115380927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).