2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one

C34H49N3O3S3 — CID 161323355

IUPAC2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one
SMILESCCCCCCCCCCCCn1sccc1=O.O=c1ccsn1C1CCCCC1.O=c1ccsn1Cc1ccccc1
InChIInChI=1S/C15H27NOS.C10H9NOS.C9H13NOS/c1-2-3-4-5-6-7-8-9-10-11-13-16-15(17)12-14-18-16;12-10-6-7-13-11(10)8-9-4-2-1-3-5-9;11-9-6-7-12-10(9)8-4-2-1-3-5-8/h12,14H,2-11,13H2,1H3;1-7H,8H2;6-8H,1-5H2
InChIKeyVKLDDXDVPAZIJQ-UHFFFAOYSA-N
MW643.99 g/mol
LogP9.20
Rot. Bonds14

About 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one

2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one (PubChem CID 161323355) has the molecular formula C34H49N3O3S3 and a molecular weight of 643.99 g/mol. Its IUPAC name is 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one
PubChem CID161323355
Molecular FormulaC34H49N3O3S3
Molecular Weight643.99 g/mol
Exact Mass643.29
IUPAC Name2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one
SMILESCCCCCCCCCCCCn1sccc1=O.O=c1ccsn1C1CCCCC1.O=c1ccsn1Cc1ccccc1
InChIInChI=1S/C15H27NOS.C10H9NOS.C9H13NOS/c1-2-3-4-5-6-7-8-9-10-11-13-16-15(17)12-14-18-16;12-10-6-7-13-11(10)8-9-4-2-1-3-5-9;11-9-6-7-12-10(9)8-4-2-1-3-5-8/h12,14H,2-11,13H2,1H3;1-7H,8H2;6-8H,1-5H2
InChIKeyVKLDDXDVPAZIJQ-UHFFFAOYSA-N
XLogP9.20
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.99
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 12944070
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CID 172688386
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CID 67824795
1-benzyl-4-heptylpiperazine
CID 22088087
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CID 91563111
2-[4-[(1-cyclohexyl-3-heptyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91427399
9-benzyl-3-decyl-9-azabicyclo[3.3.1]non-2-ene
CID 171970336
(1S,4S)-5-benzyl-7-butyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 101399126
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
2-benzyl-6-bromo-4-heptyl-1,2,4-triazine-3,5-dione
CID 68582474

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one?
The IUPAC name of 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one (CID 161323355) is 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one.
What is the SMILES notation for 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one?
The canonical SMILES for 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one is CCCCCCCCCCCCn1sccc1=O.O=c1ccsn1C1CCCCC1.O=c1ccsn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one?
The InChIKey is VKLDDXDVPAZIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS.C10H9NOS.C9H13NOS/c1-2-3-4-5-6-7-8-9-10-11-13-16-15(17)12-14-18-16;12-10-6-7-13-11(10)8-9-4-2-1-3-5-9;11-9-6-7-12-10(9)8-4-2-1-3-5-8/h12,14H,2-11,13H2,1H3;1-7H,8H2;6-8H,1-5H2.
What are the key properties of 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one?
2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one has a molecular weight of 643.99 g/mol, XLogP of 9.20, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,2-thiazol-3-one;2-cyclohexyl-1,2-thiazol-3-one;2-dodecyl-1,2-thiazol-3-one is sourced from PubChem (CID 161323355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).