(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol

C11H22O3S — CID 102026402

IUPAC(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol
SMILESCCCC[C@@H](O)/C=C/S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-5-6-7-10(12)8-9-15(13,14)11(2,3)4/h8-10,12H,5-7H2,1-4H3/b9-8+/t10-/m1/s1
InChIKeyYOCBCBCXOJLJCI-AAXQSMANSA-N
MW234.36 g/mol
LogP2.26
Rot. Bonds5

About (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol

(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol (PubChem CID 102026402) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol
PubChem CID102026402
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol
SMILESCCCC[C@@H](O)/C=C/S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O3S/c1-5-6-7-10(12)8-9-15(13,14)11(2,3)4/h8-10,12H,5-7H2,1-4H3/b9-8+/t10-/m1/s1
InChIKeyYOCBCBCXOJLJCI-AAXQSMANSA-N
XLogP2.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol
CID 102026405
(E)-4-tert-butylsulfonylbut-3-en-2-ol
CID 14224806
4-(4-Methylpent-3-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-ol
CID 21762574
(E,3S)-1-methylsulfonylhex-1-en-3-ol
CID 10464889
6-Hepten-2-ol, 3-(methylsulfonyl)-
CID 11332998
2-methyl-1,1-dioxo-3,4-dihydro-2H-thieno[2,3-b]thiopyran-4-ol
CID 91980163
2-Methylsulfonyldec-9-en-3-ol
CID 107012283
1-Methylsulfonylnon-8-en-2-ol
CID 107012305
1-Methylsulfonylhept-6-en-2-ol
CID 115631209
4-Methylidene-1-methylsulfonylhexan-2-ol
CID 115650245
2-Methyl-2-methylsulfonyloct-7-en-3-ol
CID 115804231
2-Methylsulfonyloct-7-en-3-ol
CID 115804405

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol?
The IUPAC name of (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol (CID 102026402) is (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol?
The canonical SMILES for (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol is CCCC[C@@H](O)/C=C/S(=O)(=O)C(C)(C)C.
What is the InChIKey of (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol?
The InChIKey is YOCBCBCXOJLJCI-AAXQSMANSA-N. The full InChI is InChI=1S/C11H22O3S/c1-5-6-7-10(12)8-9-15(13,14)11(2,3)4/h8-10,12H,5-7H2,1-4H3/b9-8+/t10-/m1/s1.
What are the key properties of (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol?
(E,3R)-1-tert-butylsulfonylhept-1-en-3-ol has a molecular weight of 234.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-tert-butylsulfonylhept-1-en-3-ol is sourced from PubChem (CID 102026402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).