1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol

C9H17BrOS — CID 123411469

IUPAC1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol
SMILESCC(=CCSCC(C)O)CCBr
InChIInChI=1S/C9H17BrOS/c1-8(3-5-10)4-6-12-7-9(2)11/h4,9,11H,3,5-7H2,1-2H3
InChIKeyRFNHDJVCHAYUEK-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.83
Rot. Bonds6

About 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol

1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol (PubChem CID 123411469) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol
PubChem CID123411469
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol
SMILESCC(=CCSCC(C)O)CCBr
InChIInChI=1S/C9H17BrOS/c1-8(3-5-10)4-6-12-7-9(2)11/h4,9,11H,3,5-7H2,1-2H3
InChIKeyRFNHDJVCHAYUEK-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol (CID 123411469) is 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol is CC(=CCSCC(C)O)CCBr.
What is the InChIKey of 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol?
The InChIKey is RFNHDJVCHAYUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-8(3-5-10)4-6-12-7-9(2)11/h4,9,11H,3,5-7H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol?
1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol has a molecular weight of 253.20 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methylpent-2-enyl)sulfanylpropan-2-ol is sourced from PubChem (CID 123411469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).