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

C13H24OS2 — CID 10377932

IUPAC(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
SMILESCCCCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C13H24OS2/c1-3-4-5-7-12(14)11(2)10-13-15-8-6-9-16-13/h10-12,14H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyDUKKPKIZMOMICQ-NWDGAFQWSA-N
MW260.47 g/mol
LogP4.28
Rot. Bonds6

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

(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol (PubChem CID 10377932) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
PubChem CID10377932
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol
SMILESCCCCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C13H24OS2/c1-3-4-5-7-12(14)11(2)10-13-15-8-6-9-16-13/h10-12,14H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyDUKKPKIZMOMICQ-NWDGAFQWSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2S)-1-(2-methyl-2-propan-2-ylthian-3-yl)hex-5-en-2-ol
CID 53720917
(2S)-1-(2,5-dimethylthian-3-yl)hex-5-en-2-ol
CID 54022884
(2S)-1-(5-methyl-2-propan-2-ylthian-3-yl)hex-5-en-2-ol
CID 57150287
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
1-(2,3-Dihydrothiophen-2-yl)-5-methylhexan-3-ol
CID 71013581

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol?
The IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol (CID 10377932) is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol.
What is the SMILES notation for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol?
The canonical SMILES for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol is CCCCC[C@@H](O)[C@@H](C)C=C1SCCCS1.
What is the InChIKey of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol?
The InChIKey is DUKKPKIZMOMICQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24OS2/c1-3-4-5-7-12(14)11(2)10-13-15-8-6-9-16-13/h10-12,14H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol?
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methyloctan-3-ol has a molecular weight of 260.47 g/mol, XLogP of 4.28, 6 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-methyloctan-3-ol is sourced from PubChem (CID 10377932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).