(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol

C12H22OS2 — CID 10422053

IUPAC(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
SMILESCCCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C12H22OS2/c1-3-4-6-11(13)10(2)9-12-14-7-5-8-15-12/h9-11,13H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyQUTDFZFHIGGXKL-WDEREUQCSA-N
MW246.44 g/mol
LogP3.89
Rot. Bonds5

About (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol

(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol (PubChem CID 10422053) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
PubChem CID10422053
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
SMILESCCCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C12H22OS2/c1-3-4-6-11(13)10(2)9-12-14-7-5-8-15-12/h9-11,13H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyQUTDFZFHIGGXKL-WDEREUQCSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[(2R)-2,5-dimethylthian-3-yl]hex-5-en-1-ol
CID 69956042
1-(5-Methylthian-3-yl)hex-5-en-1-ol
CID 69957425
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
CID 10104815
(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methylnonan-3-ol
CID 10107427
(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
CID 10263973
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylnonan-3-ol
CID 10265384
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
CID 10377932

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol?
The IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol (CID 10422053) is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol.
What is the SMILES notation for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol?
The canonical SMILES for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol is CCCC[C@@H](O)[C@@H](C)C=C1SCCCS1.
What is the InChIKey of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol?
The InChIKey is QUTDFZFHIGGXKL-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22OS2/c1-3-4-6-11(13)10(2)9-12-14-7-5-8-15-12/h9-11,13H,3-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol?
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol has a molecular weight of 246.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol is sourced from PubChem (CID 10422053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).