5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol

C12H20O3S — CID 146617592

IUPAC5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESC=C(S/C(C)=C\C)C1(O)COC(C)(C)OC1
InChIInChI=1S/C12H20O3S/c1-6-9(2)16-10(3)12(13)7-14-11(4,5)15-8-12/h6,13H,3,7-8H2,1-2,4-5H3/b9-6-
InChIKeyKDHXWJFSVVFBBY-TWGQIWQCSA-N
MW244.36 g/mol
LogP2.67
Rot. Bonds3

About 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol

5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol (PubChem CID 146617592) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol
PubChem CID146617592
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESC=C(S/C(C)=C\C)C1(O)COC(C)(C)OC1
InChIInChI=1S/C12H20O3S/c1-6-9(2)16-10(3)12(13)7-14-11(4,5)15-8-12/h6,13H,3,7-8H2,1-2,4-5H3/b9-6-
InChIKeyKDHXWJFSVVFBBY-TWGQIWQCSA-N
XLogP2.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol?
The IUPAC name of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol (CID 146617592) is 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol.
What is the SMILES notation for 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol?
The canonical SMILES for 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol is C=C(S/C(C)=C\C)C1(O)COC(C)(C)OC1.
What is the InChIKey of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol?
The InChIKey is KDHXWJFSVVFBBY-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20O3S/c1-6-9(2)16-10(3)12(13)7-14-11(4,5)15-8-12/h6,13H,3,7-8H2,1-2,4-5H3/b9-6-.
What are the key properties of 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol?
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol has a molecular weight of 244.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-2,2-dimethyl-1,3-dioxan-5-ol is sourced from PubChem (CID 146617592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).