(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol

C11H20OS2 — CID 53310930

IUPAC(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol
SMILESC=CCC1(C[C@@H](O)CC)SCCCS1
InChIInChI=1S/C11H20OS2/c1-3-6-11(9-10(12)4-2)13-7-5-8-14-11/h3,10,12H,1,4-9H2,2H3/t10-/m0/s1
InChIKeyKDCDWXMNQHGAOW-JTQLQIEISA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds5

About (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol

(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol (PubChem CID 53310930) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol
PubChem CID53310930
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol
SMILESC=CCC1(C[C@@H](O)CC)SCCCS1
InChIInChI=1S/C11H20OS2/c1-3-6-11(9-10(12)4-2)13-7-5-8-14-11/h3,10,12H,1,4-9H2,2H3/t10-/m0/s1
InChIKeyKDCDWXMNQHGAOW-JTQLQIEISA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol?
The IUPAC name of (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol (CID 53310930) is (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol.
What is the SMILES notation for (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol?
The canonical SMILES for (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol is C=CCC1(C[C@@H](O)CC)SCCCS1.
What is the InChIKey of (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol?
The InChIKey is KDCDWXMNQHGAOW-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20OS2/c1-3-6-11(9-10(12)4-2)13-7-5-8-14-11/h3,10,12H,1,4-9H2,2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol?
(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol has a molecular weight of 232.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)butan-2-ol is sourced from PubChem (CID 53310930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).