4-(3-bromo-2-methylpropyl)sulfanyloxane

C9H17BrOS — CID 64996460

IUPAC4-(3-bromo-2-methylpropyl)sulfanyloxane
SMILESCC(CBr)CSC1CCOCC1
InChIInChI=1S/C9H17BrOS/c1-8(6-10)7-12-9-2-4-11-5-3-9/h8-9H,2-7H2,1H3
InChIKeyYDBUOYVPMJNATQ-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.93
Rot. Bonds4

About 4-(3-bromo-2-methylpropyl)sulfanyloxane

4-(3-bromo-2-methylpropyl)sulfanyloxane (PubChem CID 64996460) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 4-(3-bromo-2-methylpropyl)sulfanyloxane.

Molecular Properties

Compound Name4-(3-bromo-2-methylpropyl)sulfanyloxane
PubChem CID64996460
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name4-(3-bromo-2-methylpropyl)sulfanyloxane
SMILESCC(CBr)CSC1CCOCC1
InChIInChI=1S/C9H17BrOS/c1-8(6-10)7-12-9-2-4-11-5-3-9/h8-9H,2-7H2,1H3
InChIKeyYDBUOYVPMJNATQ-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.93
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 4-(3-bromo-2-methylpropyl)sulfanyloxane?
The IUPAC name of 4-(3-bromo-2-methylpropyl)sulfanyloxane (CID 64996460) is 4-(3-bromo-2-methylpropyl)sulfanyloxane.
What is the SMILES notation for 4-(3-bromo-2-methylpropyl)sulfanyloxane?
The canonical SMILES for 4-(3-bromo-2-methylpropyl)sulfanyloxane is CC(CBr)CSC1CCOCC1.
What is the InChIKey of 4-(3-bromo-2-methylpropyl)sulfanyloxane?
The InChIKey is YDBUOYVPMJNATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-8(6-10)7-12-9-2-4-11-5-3-9/h8-9H,2-7H2,1H3.
What are the key properties of 4-(3-bromo-2-methylpropyl)sulfanyloxane?
4-(3-bromo-2-methylpropyl)sulfanyloxane has a molecular weight of 253.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylpropyl)sulfanyloxane is sourced from PubChem (CID 64996460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).