4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen

C12H19NS — CID 158873565

IUPAC4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
SMILESC=CC[C@H](C)/C(C)=C/c1csc(C)n1.[H][H]
InChIInChI=1S/C12H17NS.H2/c1-5-6-9(2)10(3)7-12-8-14-11(4)13-12;/h5,7-9H,1,6H2,2-4H3;1H/b10-7+;/t9-;/m0./s1
InChIKeyJCDKOUSLHKXNIU-ZAPXJDRDSA-N
MW209.36 g/mol
LogP4.31
Rot. Bonds4

About 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen

4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen (PubChem CID 158873565) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen.

Molecular Properties

Compound Name4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
PubChem CID158873565
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
SMILESC=CC[C@H](C)/C(C)=C/c1csc(C)n1.[H][H]
InChIInChI=1S/C12H17NS.H2/c1-5-6-9(2)10(3)7-12-8-14-11(4)13-12;/h5,7-9H,1,6H2,2-4H3;1H/b10-7+;/t9-;/m0./s1
InChIKeyJCDKOUSLHKXNIU-ZAPXJDRDSA-N
XLogP4.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,3S)-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-ol
CID 11074318
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
CID 11266290
4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium
CID 160666379
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole
CID 79334014
2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-en-1-amine
CID 79341549
4-[(Z)-2-bromoprop-1-enyl]-2-methyl-1,3-thiazole
CID 177461796
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
CID 85378240
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen?
The IUPAC name of 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen (CID 158873565) is 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen.
What is the SMILES notation for 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen?
The canonical SMILES for 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen is C=CC[C@H](C)/C(C)=C/c1csc(C)n1.[H][H].
What is the InChIKey of 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen?
The InChIKey is JCDKOUSLHKXNIU-ZAPXJDRDSA-N. The full InChI is InChI=1S/C12H17NS.H2/c1-5-6-9(2)10(3)7-12-8-14-11(4)13-12;/h5,7-9H,1,6H2,2-4H3;1H/b10-7+;/t9-;/m0./s1.
What are the key properties of 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen?
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen has a molecular weight of 209.36 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen is sourced from PubChem (CID 158873565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).