(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol

C12H22OS2 — CID 12000575

IUPAC(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol
SMILESC=CC[C@@H](O)[C@@H](C)CC1(C)SCCCS1
InChIInChI=1S/C12H22OS2/c1-4-6-11(13)10(2)9-12(3)14-7-5-8-15-12/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11+/m0/s1
InChIKeyQBLIGWHOMJCUMG-WDEREUQCSA-N
MW246.44 g/mol
LogP3.54
Rot. Bonds5

About (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol

(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol (PubChem CID 12000575) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol
PubChem CID12000575
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol
SMILESC=CC[C@@H](O)[C@@H](C)CC1(C)SCCCS1
InChIInChI=1S/C12H22OS2/c1-4-6-11(13)10(2)9-12(3)14-7-5-8-15-12/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11+/m0/s1
InChIKeyQBLIGWHOMJCUMG-WDEREUQCSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
CID 388414
(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
CID 388415
1-(1,3-Dithian-2-ylidene)-2-methyl-3-pentanol
CID 496245
1-(1,3-Dithian-2-ylidene)-2-methyl-3-octanol
CID 496246
(2R)-2-(1,3-dithian-2-ylidenemethyl)pentan-1-ol
CID 10013667
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
CID 10422053
(6R)-7-(1,3-dithian-2-ylidene)-4,6-dimethyloct-1-en-4-ol
CID 11471284
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol?
The IUPAC name of (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol (CID 12000575) is (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol.
What is the SMILES notation for (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol?
The canonical SMILES for (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol is C=CC[C@@H](O)[C@@H](C)CC1(C)SCCCS1.
What is the InChIKey of (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol?
The InChIKey is QBLIGWHOMJCUMG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22OS2/c1-4-6-11(13)10(2)9-12(3)14-7-5-8-15-12/h4,10-11,13H,1,5-9H2,2-3H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol?
(2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol has a molecular weight of 246.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-1-(2-methyl-1,3-dithian-2-yl)hex-5-en-3-ol is sourced from PubChem (CID 12000575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).