(2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol

C10H18OS2 — CID 10704073

IUPAC(2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol
SMILESC=CC[C@](C)(O)CC1SCCCS1
InChIInChI=1S/C10H18OS2/c1-3-5-10(2,11)8-9-12-6-4-7-13-9/h3,9,11H,1,4-8H2,2H3/t10-/m0/s1
InChIKeyUFWPBKCSMCDYFU-JTQLQIEISA-N
MW218.39 g/mol
LogP2.90
Rot. Bonds4

About (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol

(2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol (PubChem CID 10704073) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol
PubChem CID10704073
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name(2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol
SMILESC=CC[C@](C)(O)CC1SCCCS1
InChIInChI=1S/C10H18OS2/c1-3-5-10(2,11)8-9-12-6-4-7-13-9/h3,9,11H,1,4-8H2,2H3/t10-/m0/s1
InChIKeyUFWPBKCSMCDYFU-JTQLQIEISA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 52.90
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-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol?
The IUPAC name of (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol (CID 10704073) is (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol.
What is the SMILES notation for (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol?
The canonical SMILES for (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol is C=CC[C@](C)(O)CC1SCCCS1.
What is the InChIKey of (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol?
The InChIKey is UFWPBKCSMCDYFU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18OS2/c1-3-5-10(2,11)8-9-12-6-4-7-13-9/h3,9,11H,1,4-8H2,2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol?
(2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol has a molecular weight of 218.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-dithian-2-yl)-2-methylpent-4-en-2-ol is sourced from PubChem (CID 10704073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).