(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol

C13H24O2S2 — CID 10978743

IUPAC(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol
SMILESC/C=C/[C@@H](O)C(C)(C)[C@H](O)CC1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-4-6-10(14)13(2,3)11(15)9-12-16-7-5-8-17-12/h4,6,10-12,14-15H,5,7-9H2,1-3H3/b6-4+/t10-,11-/m1/s1
InChIKeyMVOMNINUPBEBGG-JYBZGJHDSA-N
MW276.47 g/mol
LogP2.90
Rot. Bonds5

About (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol

(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol (PubChem CID 10978743) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol.

Molecular Properties

Compound Name(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol
PubChem CID10978743
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol
SMILESC/C=C/[C@@H](O)C(C)(C)[C@H](O)CC1SCCCS1
InChIInChI=1S/C13H24O2S2/c1-4-6-10(14)13(2,3)11(15)9-12-16-7-5-8-17-12/h4,6,10-12,14-15H,5,7-9H2,1-3H3/b6-4+/t10-,11-/m1/s1
InChIKeyMVOMNINUPBEBGG-JYBZGJHDSA-N
XLogP2.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
8-Methyl-5-methylsulfanylmethyl-3-thiabicyclo[3.3.1]non-7-en-6-ol
CID 129742462
1-[2-(2-Hydroxypropylsulfanyl)ethylsulfanyl]-3-(1-methylcyclohexa-2,4-dien-1-yl)propan-2-ol
CID 177739807
4,4,6,6-Tetramethyl-2-methylsulfanylcyclohex-2-en-1-ol
CID 11830454
4-Methyl-1-(thian-4-yl)pent-3-en-2-ol
CID 105110182
(1R,6S)-4,4,6-trimethyl-2-methylsulfanylcyclohex-2-en-1-ol
CID 131176483

Frequently Asked Questions

What is the IUPAC name of (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol?
The IUPAC name of (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol (CID 10978743) is (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol.
What is the SMILES notation for (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol?
The canonical SMILES for (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol is C/C=C/[C@@H](O)C(C)(C)[C@H](O)CC1SCCCS1.
What is the InChIKey of (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol?
The InChIKey is MVOMNINUPBEBGG-JYBZGJHDSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-4-6-10(14)13(2,3)11(15)9-12-16-7-5-8-17-12/h4,6,10-12,14-15H,5,7-9H2,1-3H3/b6-4+/t10-,11-/m1/s1.
What are the key properties of (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol?
(E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol has a molecular weight of 276.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,4R)-1-(1,3-dithian-2-yl)-3,3-dimethylhept-5-ene-2,4-diol is sourced from PubChem (CID 10978743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).