5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole

C22H41NS — CID 139385862

IUPAC5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole
SMILESCCCCCCc1cnc([C@@H](CCCCC)[C@@H](C)CCCCC)s1
InChIInChI=1S/C22H41NS/c1-5-8-11-14-16-20-18-23-22(24-20)21(17-13-10-7-3)19(4)15-12-9-6-2/h18-19,21H,5-17H2,1-4H3/t19-,21-/m0/s1
InChIKeyZLVDFORRCHGTQJ-FPOVZHCZSA-N
MW351.64 g/mol
LogP8.15
Rot. Bonds15

About 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole

5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole (PubChem CID 139385862) has the molecular formula C22H41NS and a molecular weight of 351.64 g/mol. Its IUPAC name is 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole
PubChem CID139385862
Molecular FormulaC22H41NS
Molecular Weight351.64 g/mol
Exact Mass351.30
IUPAC Name5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole
SMILESCCCCCCc1cnc([C@@H](CCCCC)[C@@H](C)CCCCC)s1
InChIInChI=1S/C22H41NS/c1-5-8-11-14-16-20-18-23-22(24-20)21(17-13-10-7-3)19(4)15-12-9-6-2/h18-19,21H,5-17H2,1-4H3/t19-,21-/m0/s1
InChIKeyZLVDFORRCHGTQJ-FPOVZHCZSA-N
XLogP8.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(5-hexyl-1,3-thiazol-2-yl)propan-1-amine
CID 101037825
4,5-dimethylnonadecane
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2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
CID 3681414
N-methyl-1-(5-pentyl-1,3-thiazol-2-yl)methanamine
CID 3249621
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
8,9-dimethylhexacosane
CID 160651612
2-(4-methyldodecan-5-yl)phenol
CID 66867527
2,5-diheptylthiophene
CID 607114
4,5,6,7,8,9-hexamethyloctadecane
CID 123746260

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole?
The IUPAC name of 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole (CID 139385862) is 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole.
What is the SMILES notation for 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole?
The canonical SMILES for 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole is CCCCCCc1cnc([C@@H](CCCCC)[C@@H](C)CCCCC)s1.
What is the InChIKey of 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole?
The InChIKey is ZLVDFORRCHGTQJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H41NS/c1-5-8-11-14-16-20-18-23-22(24-20)21(17-13-10-7-3)19(4)15-12-9-6-2/h18-19,21H,5-17H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole?
5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole has a molecular weight of 351.64 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[(6S,7S)-7-methyldodecan-6-yl]-1,3-thiazole is sourced from PubChem (CID 139385862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).