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

C11H19BrOS — CID 79923294

IUPAC9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrCCCC1CCOC2(CCSC2)C1
InChIInChI=1S/C11H19BrOS/c12-5-1-2-10-3-6-13-11(8-10)4-7-14-9-11/h10H,1-9H2
InChIKeyHLEQSBSAKRGIKF-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.46
Rot. Bonds3

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

9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79923294) has the molecular formula C11H19BrOS and a molecular weight of 279.24 g/mol. Its IUPAC name is 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79923294
Molecular FormulaC11H19BrOS
Molecular Weight279.24 g/mol
Exact Mass278.03
IUPAC Name9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrCCCC1CCOC2(CCSC2)C1
InChIInChI=1S/C11H19BrOS/c12-5-1-2-10-3-6-13-11(8-10)4-7-14-9-11/h10H,1-9H2
InChIKeyHLEQSBSAKRGIKF-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.46
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-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79923294) is 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane is BrCCCC1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is HLEQSBSAKRGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrOS/c12-5-1-2-10-3-6-13-11(8-10)4-7-14-9-11/h10H,1-9H2.
What are the key properties of 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 279.24 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromopropyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79923294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).