(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol

C9H17BrOS — CID 126586509

IUPAC(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
SMILES[3H][C@H]1C[C@H](C)[C@@H]([C@H](S)CCCBr)O1
InChIInChI=1S/C9H17BrOS/c1-7-4-6-11-9(7)8(12)3-2-5-10/h7-9,12H,2-6H2,1H3/t7-,8+,9-/m0/s1/i6T/t6-,7-,8+,9-
InChIKeyXLRHUSODBGAIDL-UNRMIZFSSA-N
MW255.21 g/mol
LogP2.88
Rot. Bonds4

About (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol

(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol (PubChem CID 126586509) has the molecular formula C9H17BrOS and a molecular weight of 255.21 g/mol. Its IUPAC name is (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol.

Molecular Properties

Compound Name(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
PubChem CID126586509
Molecular FormulaC9H17BrOS
Molecular Weight255.21 g/mol
Exact Mass254.03
IUPAC Name(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
SMILES[3H][C@H]1C[C@H](C)[C@@H]([C@H](S)CCCBr)O1
InChIInChI=1S/C9H17BrOS/c1-7-4-6-11-9(7)8(12)3-2-5-10/h7-9,12H,2-6H2,1H3/t7-,8+,9-/m0/s1/i6T/t6-,7-,8+,9-
InChIKeyXLRHUSODBGAIDL-UNRMIZFSSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
The IUPAC name of (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol (CID 126586509) is (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol.
What is the SMILES notation for (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
The canonical SMILES for (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol is [3H][C@H]1C[C@H](C)[C@@H]([C@H](S)CCCBr)O1.
What is the InChIKey of (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
The InChIKey is XLRHUSODBGAIDL-UNRMIZFSSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-7-4-6-11-9(7)8(12)3-2-5-10/h7-9,12H,2-6H2,1H3/t7-,8+,9-/m0/s1/i6T/t6-,7-,8+,9-.
What are the key properties of (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol?
(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol has a molecular weight of 255.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol is sourced from PubChem (CID 126586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).