3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole

C11H21NS — CID 141183283

IUPAC3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole
SMILESCCCCCCCC1NSC=C1C
InChIInChI=1S/C11H21NS/c1-3-4-5-6-7-8-11-10(2)9-13-12-11/h9,11-12H,3-8H2,1-2H3
InChIKeyBEMTZVJASKPUDP-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.87
Rot. Bonds6

About 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole

3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole (PubChem CID 141183283) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole.

Molecular Properties

Compound Name3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole
PubChem CID141183283
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole
SMILESCCCCCCCC1NSC=C1C
InChIInChI=1S/C11H21NS/c1-3-4-5-6-7-8-11-10(2)9-13-12-11/h9,11-12H,3-8H2,1-2H3
InChIKeyBEMTZVJASKPUDP-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole?
The IUPAC name of 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole (CID 141183283) is 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole.
What is the SMILES notation for 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole?
The canonical SMILES for 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole is CCCCCCCC1NSC=C1C.
What is the InChIKey of 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole?
The InChIKey is BEMTZVJASKPUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-4-5-6-7-8-11-10(2)9-13-12-11/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole?
3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole has a molecular weight of 199.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-methyl-2,3-dihydro-1,2-thiazole is sourced from PubChem (CID 141183283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).