7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane

C16H27NS — CID 144512962

IUPAC7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane
SMILESCC.CC.CCC(C)C1=CCC=c2ncsc2=C1
InChIInChI=1S/C12H15NS.2C2H6/c1-3-9(2)10-5-4-6-11-12(7-10)14-8-13-11;2*1-2/h5-9H,3-4H2,1-2H3;2*1-2H3
InChIKeyBVYUKRFVXZZTRK-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.13
Rot. Bonds2

About 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane

7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane (PubChem CID 144512962) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane.

Molecular Properties

Compound Name7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane
PubChem CID144512962
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane
SMILESCC.CC.CCC(C)C1=CCC=c2ncsc2=C1
InChIInChI=1S/C12H15NS.2C2H6/c1-3-9(2)10-5-4-6-11-12(7-10)14-8-13-11;2*1-2/h5-9H,3-4H2,1-2H3;2*1-2H3
InChIKeyBVYUKRFVXZZTRK-UHFFFAOYSA-N
XLogP4.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4E,5E)-5-(3,5-dimethylhexylidene)-4-ethylidene-1,3-thiazole
CID 89435831
4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
6-ethyl-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
CID 123560106
5,7,7-Trimethylcyclohepta[d][1,3]thiazole
CID 142240545
Ethane;5-methylcyclohepta[d][1,3]thiazole
CID 143108302
5,7-dimethyl-7H-cyclohepta[d][1,3]thiazole
CID 143657117
Ethane;7-methyl-7-propan-2-ylcyclohepta[d][1,3]thiazole
CID 143877837
5-(2-methylbutan-2-yl)-5H-cyclohepta[d][1,3]thiazole
CID 145130228
5-ethyl-5H-cyclohepta[d][1,3]thiazole;propane
CID 145130285
7-methyl-7H-cyclohepta[d][1,3]thiazole
CID 147881718
6,7,7-Trimethyl-5-propan-2-ylcyclohepta[d][1,3]thiazole
CID 153635468
(4E,5E)-4-ethylidene-5-(3-methylbutylidene)-1,3-thiazole
CID 155044425

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane?
The IUPAC name of 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane (CID 144512962) is 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane.
What is the SMILES notation for 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane?
The canonical SMILES for 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane is CC.CC.CCC(C)C1=CCC=c2ncsc2=C1.
What is the InChIKey of 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane?
The InChIKey is BVYUKRFVXZZTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS.2C2H6/c1-3-9(2)10-5-4-6-11-12(7-10)14-8-13-11;2*1-2/h5-9H,3-4H2,1-2H3;2*1-2H3.
What are the key properties of 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane?
7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane has a molecular weight of 265.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-5H-cyclohepta[d][1,3]thiazole;ethane is sourced from PubChem (CID 144512962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).