(E,3S)-1-methylsulfonylhex-1-en-3-ol

C7H14O3S — CID 10464889

IUPAC(E,3S)-1-methylsulfonylhex-1-en-3-ol
SMILESCCC[C@H](O)/C=C/S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-7(8)5-6-11(2,9)10/h5-8H,3-4H2,1-2H3/b6-5+/t7-/m0/s1
InChIKeyFCLQAIVXQVDPOI-XPPMVYLVSA-N
MW178.25 g/mol
LogP0.71
Rot. Bonds4

About (E,3S)-1-methylsulfonylhex-1-en-3-ol

(E,3S)-1-methylsulfonylhex-1-en-3-ol (PubChem CID 10464889) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is (E,3S)-1-methylsulfonylhex-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-methylsulfonylhex-1-en-3-ol
PubChem CID10464889
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name(E,3S)-1-methylsulfonylhex-1-en-3-ol
SMILESCCC[C@H](O)/C=C/S(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-7(8)5-6-11(2,9)10/h5-8H,3-4H2,1-2H3/b6-5+/t7-/m0/s1
InChIKeyFCLQAIVXQVDPOI-XPPMVYLVSA-N
XLogP0.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.71
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,3S)-1-[(R)-methylsulfinyl]hex-1-en-3-ol
CID 10057836
(E,3R)-1-methylsulfinylhex-1-en-3-ol
CID 10057837
(E,3S)-1-[(S)-methylsulfinyl]hex-1-en-3-ol
CID 10103460
(E)-4-methylsulfonylbut-3-en-2-ol
CID 12543472
2-Hydroxyhex-5-ene-1-sulfonic acid
CID 17960054
4-Sulfonylhepta-1,6-dien-3-ol
CID 19766003
2-Hydroxyhex-5-ene-3-sulfonic acid
CID 19819328
1-Ethenylsulfonylhex-5-en-2-ol
CID 22095653
4-Methylsulfonylbut-3-en-2-ol
CID 54221769
3-Hydroxypent-4-ene-1-sulfonic acid
CID 57288442
Ethyl 2-hydroxyhex-5-ene-3-sulfonate
CID 87445002

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-methylsulfonylhex-1-en-3-ol?
The IUPAC name of (E,3S)-1-methylsulfonylhex-1-en-3-ol (CID 10464889) is (E,3S)-1-methylsulfonylhex-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-methylsulfonylhex-1-en-3-ol?
The canonical SMILES for (E,3S)-1-methylsulfonylhex-1-en-3-ol is CCC[C@H](O)/C=C/S(C)(=O)=O.
What is the InChIKey of (E,3S)-1-methylsulfonylhex-1-en-3-ol?
The InChIKey is FCLQAIVXQVDPOI-XPPMVYLVSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-4-7(8)5-6-11(2,9)10/h5-8H,3-4H2,1-2H3/b6-5+/t7-/m0/s1.
What are the key properties of (E,3S)-1-methylsulfonylhex-1-en-3-ol?
(E,3S)-1-methylsulfonylhex-1-en-3-ol has a molecular weight of 178.25 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-methylsulfonylhex-1-en-3-ol is sourced from PubChem (CID 10464889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).