(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol

C11H22O3S — CID 102026405

IUPAC(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol
SMILESCC(C)(C)[C@@H](O)/C=C/S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-10(2,3)9(12)7-8-15(13,14)11(4,5)6/h7-9,12H,1-6H3/b8-7+/t9-/m0/s1
InChIKeyFRXHBXRIYIDVPW-FLOXNTQESA-N
MW234.36 g/mol
LogP2.12
Rot. Bonds2

About (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol

(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol (PubChem CID 102026405) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol
PubChem CID102026405
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol
SMILESCC(C)(C)[C@@H](O)/C=C/S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-10(2,3)9(12)7-8-15(13,14)11(4,5)6/h7-9,12H,1-6H3/b8-7+/t9-/m0/s1
InChIKeyFRXHBXRIYIDVPW-FLOXNTQESA-N
XLogP2.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol
CID 102026402
(E)-4-tert-butylsulfonylbut-3-en-2-ol
CID 14224806
(E,2R,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
CID 11298978
1-[(1Z)-buta-1,3-dienyl]sulfonyl-3,3-dimethylbutan-2-ol
CID 101743649
1-[(1E)-buta-1,3-dienyl]sulfonyl-3,3-dimethylbutan-2-ol
CID 101743652
4-Methyl-4-methylsulfonylpent-1-en-3-ol
CID 115814711
4-Methylsulfonylpent-1-en-3-ol
CID 115814866
5-Methanesulfonylpent-1-en-3-ol
CID 165634679
(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
CID 177416650
(2R,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
CID 177546943

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol (CID 102026405) is (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol is CC(C)(C)[C@@H](O)/C=C/S(=O)(=O)C(C)(C)C.
What is the InChIKey of (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol?
The InChIKey is FRXHBXRIYIDVPW-FLOXNTQESA-N. The full InChI is InChI=1S/C11H22O3S/c1-10(2,3)9(12)7-8-15(13,14)11(4,5)6/h7-9,12H,1-6H3/b8-7+/t9-/m0/s1.
What are the key properties of (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol?
(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol has a molecular weight of 234.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 102026405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).