(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

C15H19BrO2S — CID 91146571

IUPAC(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESBrc1ccc(SC[C@@H]2CCCC3(C2)OCCO3)cc1
InChIInChI=1S/C15H19BrO2S/c16-13-3-5-14(6-4-13)19-11-12-2-1-7-15(10-12)17-8-9-18-15/h3-6,12H,1-2,7-11H2/t12-/m1/s1
InChIKeyJPWJPAWJQLHSHV-GFCCVEGCSA-N
MW343.29 g/mol
LogP4.47
Rot. Bonds3

About (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 91146571) has the molecular formula C15H19BrO2S and a molecular weight of 343.29 g/mol. Its IUPAC name is (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID91146571
Molecular FormulaC15H19BrO2S
Molecular Weight343.29 g/mol
Exact Mass342.03
IUPAC Name(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESBrc1ccc(SC[C@@H]2CCCC3(C2)OCCO3)cc1
InChIInChI=1S/C15H19BrO2S/c16-13-3-5-14(6-4-13)19-11-12-2-1-7-15(10-12)17-8-9-18-15/h3-6,12H,1-2,7-11H2/t12-/m1/s1
InChIKeyJPWJPAWJQLHSHV-GFCCVEGCSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)sulfanylmethyl]-1-methylcyclohexan-1-ol
CID 146397702
7-[(3-bromophenoxy)methyl]-1,4-dioxaspiro[4.5]decane
CID 126754267
2-(4-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanamine
CID 79912214
4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid
CID 114223642
[1-(1,4-dioxaspiro[4.5]decan-7-ylmethyl)cyclopropyl]methanamine
CID 130067900
2-(1,4-dioxaspiro[4.5]decan-7-yl)-N-methylethanamine
CID 11287105
8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397631
[1-[4-(cyclopropylmethylsulfanyl)phenyl]cyclohexyl]methanamine
CID 117441232
4-[(4-bromophenyl)sulfanylmethyl]oxan-4-ol
CID 156684426
(2R)-2-(1,4-dioxaspiro[4.5]decan-7-yl)-2-phenylethanol;(2R)-2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylethanol
CID 162080146
(8R)-1,4-dioxaspiro[4.4]nonan-8-amine
CID 95431886
7-(4-bromophenyl)sulfinyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64653643

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (CID 91146571) is (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is Brc1ccc(SC[C@@H]2CCCC3(C2)OCCO3)cc1.
What is the InChIKey of (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is JPWJPAWJQLHSHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19BrO2S/c16-13-3-5-14(6-4-13)19-11-12-2-1-7-15(10-12)17-8-9-18-15/h3-6,12H,1-2,7-11H2/t12-/m1/s1.
What are the key properties of (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
(7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 343.29 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 91146571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).