(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol

C11H15BrO3S — CID 100945060

IUPAC(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
SMILESCc1ccc(S(=O)C[C@@H](O)[C@@H](O)CBr)cc1
InChIInChI=1S/C11H15BrO3S/c1-8-2-4-9(5-3-8)16(15)7-11(14)10(13)6-12/h2-5,10-11,13-14H,6-7H2,1H3/t10-,11+,16?/m0/s1
InChIKeyDMAJSCYSXWHMKG-BBXPGFNESA-N
MW307.21 g/mol
LogP1.22
Rot. Bonds5

About (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol

(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol (PubChem CID 100945060) has the molecular formula C11H15BrO3S and a molecular weight of 307.21 g/mol. Its IUPAC name is (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
PubChem CID100945060
Molecular FormulaC11H15BrO3S
Molecular Weight307.21 g/mol
Exact Mass305.99
IUPAC Name(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
SMILESCc1ccc(S(=O)C[C@@H](O)[C@@H](O)CBr)cc1
InChIInChI=1S/C11H15BrO3S/c1-8-2-4-9(5-3-8)16(15)7-11(14)10(13)6-12/h2-5,10-11,13-14H,6-7H2,1H3/t10-,11+,16?/m0/s1
InChIKeyDMAJSCYSXWHMKG-BBXPGFNESA-N
XLogP1.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102414482
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CID 66220895
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol?
The IUPAC name of (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol (CID 100945060) is (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol.
What is the SMILES notation for (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol?
The canonical SMILES for (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol is Cc1ccc(S(=O)C[C@@H](O)[C@@H](O)CBr)cc1.
What is the InChIKey of (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol?
The InChIKey is DMAJSCYSXWHMKG-BBXPGFNESA-N. The full InChI is InChI=1S/C11H15BrO3S/c1-8-2-4-9(5-3-8)16(15)7-11(14)10(13)6-12/h2-5,10-11,13-14H,6-7H2,1H3/t10-,11+,16?/m0/s1.
What are the key properties of (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol?
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol has a molecular weight of 307.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol is sourced from PubChem (CID 100945060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).