8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

C15H19BrO2S — CID 146380987

IUPAC8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESBrc1ccc(SCC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H19BrO2S/c16-13-1-3-14(4-2-13)19-11-12-5-7-15(8-6-12)17-9-10-18-15/h1-4,12H,5-11H2
InChIKeyVFAGTAVIDZKZPT-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.47
Rot. Bonds3

About 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane

8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 146380987) has the molecular formula C15H19BrO2S and a molecular weight of 343.29 g/mol. Its IUPAC name is 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID146380987
Molecular FormulaC15H19BrO2S
Molecular Weight343.29 g/mol
Exact Mass342.03
IUPAC Name8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane
SMILESBrc1ccc(SCC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C15H19BrO2S/c16-13-1-3-14(4-2-13)19-11-12-5-7-15(8-6-12)17-9-10-18-15/h1-4,12H,5-11H2
InChIKeyVFAGTAVIDZKZPT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane (CID 146380987) is 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is Brc1ccc(SCC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is VFAGTAVIDZKZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2S/c16-13-1-3-14(4-2-13)19-11-12-5-7-15(8-6-12)17-9-10-18-15/h1-4,12H,5-11H2.
What are the key properties of 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane?
8-[(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 8-[(4-bromophenyl)sulfanylmethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 146380987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).