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

C13H23BrOS — CID 79924286

IUPAC9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCCC(Br)CCC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H23BrOS/c1-2-12(14)4-3-11-5-7-15-13(9-11)6-8-16-10-13/h11-12H,2-10H2,1H3
InChIKeySFBBCTDEWGTDOV-UHFFFAOYSA-N
MW307.30 g/mol
LogP4.24
Rot. Bonds4

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

9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79924286) has the molecular formula C13H23BrOS and a molecular weight of 307.30 g/mol. Its IUPAC name is 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79924286
Molecular FormulaC13H23BrOS
Molecular Weight307.30 g/mol
Exact Mass306.07
IUPAC Name9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCCC(Br)CCC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H23BrOS/c1-2-12(14)4-3-11-5-7-15-13(9-11)6-8-16-10-13/h11-12H,2-10H2,1H3
InChIKeySFBBCTDEWGTDOV-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 54.24
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-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79924286) is 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane is CCC(Br)CCC1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is SFBBCTDEWGTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrOS/c1-2-12(14)4-3-11-5-7-15-13(9-11)6-8-16-10-13/h11-12H,2-10H2,1H3.
What are the key properties of 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 307.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromopentyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79924286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).