1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol

C16H23BrO4S2 — CID 146233443

IUPAC1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol
SMILESCC(C)OC[C@]1(C(C)S)CCC(S(=O)(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C16H23BrO4S2/c1-11(2)20-10-16(12(3)22)9-8-15(21-16)23(18,19)14-6-4-13(17)5-7-14/h4-7,11-12,15,22H,8-10H2,1-3H3/t12?,15?,16-/m0/s1
InChIKeyFMLPFVMZECDMLC-MOQPWLNLSA-N
MW423.39 g/mol
LogP3.84
Rot. Bonds6

About 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol

1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol (PubChem CID 146233443) has the molecular formula C16H23BrO4S2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol.

Molecular Properties

Compound Name1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol
PubChem CID146233443
Molecular FormulaC16H23BrO4S2
Molecular Weight423.39 g/mol
Exact Mass422.02
IUPAC Name1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol
SMILESCC(C)OC[C@]1(C(C)S)CCC(S(=O)(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C16H23BrO4S2/c1-11(2)20-10-16(12(3)22)9-8-15(21-16)23(18,19)14-6-4-13(17)5-7-14/h4-7,11-12,15,22H,8-10H2,1-3H3/t12?,15?,16-/m0/s1
InChIKeyFMLPFVMZECDMLC-MOQPWLNLSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfonyloxirane
CID 66572374
(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane
CID 146654128
[(3S,5S)-2-acetyloxy-5-[1-(4-bromophenyl)sulfonyloxycyclopropyl]-4-butoxy-5-(butoxymethyl)oxolan-3-yl] acetate
CID 126587211
4-bromo-N-[(1R)-1-cyclopropylethyl]benzenesulfonamide
CID 8816866
2-(4-bromophenyl)sulfonyl-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 64645859
1-bromo-4-(2,2-dichlorocyclohexyl)sulfonylbenzene
CID 23273157
2-(4-bromophenyl)sulfonyl-N-ethylcycloheptan-1-amine
CID 64645455
4-bromo-N-cyclopropyl-N-(1-cyclopropylethyl)benzenesulfonamide
CID 42956369
[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane
CID 159460196
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
8-[(4-bromophenyl)sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397631

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol?
The IUPAC name of 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol (CID 146233443) is 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol.
What is the SMILES notation for 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol?
The canonical SMILES for 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol is CC(C)OC[C@]1(C(C)S)CCC(S(=O)(=O)c2ccc(Br)cc2)O1.
What is the InChIKey of 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol?
The InChIKey is FMLPFVMZECDMLC-MOQPWLNLSA-N. The full InChI is InChI=1S/C16H23BrO4S2/c1-11(2)20-10-16(12(3)22)9-8-15(21-16)23(18,19)14-6-4-13(17)5-7-14/h4-7,11-12,15,22H,8-10H2,1-3H3/t12?,15?,16-/m0/s1.
What are the key properties of 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol?
1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol has a molecular weight of 423.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol is sourced from PubChem (CID 146233443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).