(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol

C10H20O3S — CID 177416650

IUPAC(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
SMILESC[C@H](O)C=C[C@@H](C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C10H20O3S/c1-8(11)6-7-9(10(2,3)4)14(5,12)13/h6-9,11H,1-5H3/t8-,9-/m0/s1
InChIKeyGJMNATAKQCWBSY-IUCAKERBSA-N
MW220.33 g/mol
LogP1.38
Rot. Bonds3

About (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol

(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol (PubChem CID 177416650) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol.

Molecular Properties

Compound Name(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
PubChem CID177416650
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
SMILESC[C@H](O)C=C[C@@H](C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C10H20O3S/c1-8(11)6-7-9(10(2,3)4)14(5,12)13/h6-9,11H,1-5H3/t8-,9-/m0/s1
InChIKeyGJMNATAKQCWBSY-IUCAKERBSA-N
XLogP1.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,3S)-1-tert-butylsulfonyl-4,4-dimethylpent-1-en-3-ol
CID 102026405
(Z)-7-methylsulfinylhept-3-en-2-ol
CID 135234917
(E,2R,5S)-6,6-dimethyl-5-methylsulfanylhept-3-en-2-ol
CID 11159783
(E,2R,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
CID 11298978
(4E,6E)-8-methylsulfonylocta-4,6-dien-3-ol
CID 101948477
(1Z)-1-(2-methylsulfonylcyclopentylidene)propan-2-ol
CID 103971432
2,5-Dimethyl-2-methylsulfonylhex-4-en-3-ol
CID 115817052
5-Methyl-2-methylsulfonylhex-4-en-3-ol
CID 115817162
4-Methyl-1-methylsulfonylpent-3-en-2-ol
CID 115817201
(2R,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol
CID 177546943

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol?
The IUPAC name of (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol (CID 177416650) is (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol.
What is the SMILES notation for (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol?
The canonical SMILES for (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol is C[C@H](O)C=C[C@@H](C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol?
The InChIKey is GJMNATAKQCWBSY-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20O3S/c1-8(11)6-7-9(10(2,3)4)14(5,12)13/h6-9,11H,1-5H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol?
(2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol has a molecular weight of 220.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-6,6-dimethyl-5-methylsulfonylhept-3-en-2-ol is sourced from PubChem (CID 177416650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).