(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol

C23H46OS2Sn — CID 134905822

IUPAC(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C/[C@H](C)[C@@H](O)CC1SCCCS1
InChIInChI=1S/C11H19OS2.3C4H9.Sn/c1-3-5-9(2)10(12)8-11-13-6-4-7-14-11;3*1-3-4-2;/h5,9-12H,4,6-8H2,1-2H3;3*1,3-4H2,2H3;/t9-,10-;;;;/m0..../s1
InChIKeyLCWJMJDVQAMGFU-IJBXMQGASA-N
MW521.47 g/mol
LogP7.90
Rot. Bonds14

About (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol

(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol (PubChem CID 134905822) has the molecular formula C23H46OS2Sn and a molecular weight of 521.47 g/mol. Its IUPAC name is (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol.

Molecular Properties

Compound Name(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
PubChem CID134905822
Molecular FormulaC23H46OS2Sn
Molecular Weight521.47 g/mol
Exact Mass522.20
IUPAC Name(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C/[C@H](C)[C@@H](O)CC1SCCCS1
InChIInChI=1S/C11H19OS2.3C4H9.Sn/c1-3-5-9(2)10(12)8-11-13-6-4-7-14-11;3*1-3-4-2;/h5,9-12H,4,6-8H2,1-2H3;3*1,3-4H2,2H3;/t9-,10-;;;;/m0..../s1
InChIKeyLCWJMJDVQAMGFU-IJBXMQGASA-N
XLogP7.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol with MolForge

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Related Compounds

(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
CID 388414
1-(1,3-Dithian-2-ylidene)-2-methyl-3-pentanol
CID 496245
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
CID 10104815
(3R,4R)-1-(1,3-dithian-2-ylidene)-3,7-dimethyloct-6-en-4-ol
CID 11086915
(2R,3R)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
CID 13741387
(2S,3R)-1-(1,3-dithian-2-ylidene)-2,4-dimethylpentan-3-ol
CID 13741392
(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737999
(2S,3S)-1-(1,3-dithian-2-ylidene)-2-methylpentan-3-ol
CID 92341313
(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
CID 101394705
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-methylhex-5-en-3-ol
CID 101866084
(1R)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060181

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol?
The IUPAC name of (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol (CID 134905822) is (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol.
What is the SMILES notation for (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol?
The canonical SMILES for (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol is CCCC[Sn](CCCC)(CCCC)/C(C)=C/[C@H](C)[C@@H](O)CC1SCCCS1.
What is the InChIKey of (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol?
The InChIKey is LCWJMJDVQAMGFU-IJBXMQGASA-N. The full InChI is InChI=1S/C11H19OS2.3C4H9.Sn/c1-3-5-9(2)10(12)8-11-13-6-4-7-14-11;3*1-3-4-2;/h5,9-12H,4,6-8H2,1-2H3;3*1,3-4H2,2H3;/t9-,10-;;;;/m0..../s1.
What are the key properties of (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol?
(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol has a molecular weight of 521.47 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol is sourced from PubChem (CID 134905822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).