9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane

C15H25BrOS — CID 79923674

IUPAC9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrC1CCCCC(C2CCOC3(CCSC3)C2)C1
InChIInChI=1S/C15H25BrOS/c16-14-4-2-1-3-12(9-14)13-5-7-17-15(10-13)6-8-18-11-15/h12-14H,1-11H2
InChIKeyMULYMLQGCXMSQW-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.63
Rot. Bonds1

About 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane

9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79923674) has the molecular formula C15H25BrOS and a molecular weight of 333.34 g/mol. Its IUPAC name is 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79923674
Molecular FormulaC15H25BrOS
Molecular Weight333.34 g/mol
Exact Mass332.08
IUPAC Name9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrC1CCCCC(C2CCOC3(CCSC3)C2)C1
InChIInChI=1S/C15H25BrOS/c16-14-4-2-1-3-12(9-14)13-5-7-17-15(10-13)6-8-18-11-15/h12-14H,1-11H2
InChIKeyMULYMLQGCXMSQW-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79923674) is 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane is BrC1CCCCC(C2CCOC3(CCSC3)C2)C1.
What is the InChIKey of 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is MULYMLQGCXMSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrOS/c16-14-4-2-1-3-12(9-14)13-5-7-17-15(10-13)6-8-18-11-15/h12-14H,1-11H2.
What are the key properties of 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 333.34 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromocycloheptyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79923674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).