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

C10H18OS2 — CID 10104815

IUPAC(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
SMILESCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C10H18OS2/c1-3-9(11)8(2)7-10-12-5-4-6-13-10/h7-9,11H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyIHGNLDJEGQWIOK-DTWKUNHWSA-N
MW218.39 g/mol
LogP3.10
Rot. Bonds3

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

(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol (PubChem CID 10104815) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
PubChem CID10104815
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
SMILESCC[C@@H](O)[C@@H](C)C=C1SCCCS1
InChIInChI=1S/C10H18OS2/c1-3-9(11)8(2)7-10-12-5-4-6-13-10/h7-9,11H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyIHGNLDJEGQWIOK-DTWKUNHWSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
2-Methyl-4-propan-2-ylsulfanylhex-5-en-3-ol
CID 13025028
(E)-2-methyl-6-propan-2-ylsulfanylhex-5-en-3-ol
CID 13263784
(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
CID 134905822
(3R,4S)-4-methyl-1-methylsulfanylhex-5-en-3-ol
CID 164671379
(2S)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutan-1-ol
CID 10353354
(2R)-2,5-dimethylthiane;hex-5-en-3-ol
CID 69956047

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol?
The IUPAC name of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol (CID 10104815) is (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol.
What is the SMILES notation for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol?
The canonical SMILES for (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol is CC[C@@H](O)[C@@H](C)C=C1SCCCS1.
What is the InChIKey of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol?
The InChIKey is IHGNLDJEGQWIOK-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18OS2/c1-3-9(11)8(2)7-10-12-5-4-6-13-10/h7-9,11H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol?
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol has a molecular weight of 218.39 g/mol, XLogP of 3.10, 3 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-methylpentan-3-ol is sourced from PubChem (CID 10104815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).