ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole

C16H29NS — CID 143147510

IUPACethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole
SMILESCC.CC.CCC1NSc2cc(C(C)C)ccc21
InChIInChI=1S/C12H17NS.2C2H6/c1-4-11-10-6-5-9(8(2)3)7-12(10)14-13-11;2*1-2/h5-8,11,13H,4H2,1-3H3;2*1-2H3
InChIKeyDEQABZTYIRRLDT-UHFFFAOYSA-N
MW267.48 g/mol
LogP5.92
Rot. Bonds2

About ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole

ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole (PubChem CID 143147510) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole.

Molecular Properties

Compound Nameethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole
PubChem CID143147510
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Nameethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole
SMILESCC.CC.CCC1NSc2cc(C(C)C)ccc21
InChIInChI=1S/C12H17NS.2C2H6/c1-4-11-10-6-5-9(8(2)3)7-12(10)14-13-11;2*1-2/h5-8,11,13H,4H2,1-3H3;2*1-2H3
InChIKeyDEQABZTYIRRLDT-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole?
The IUPAC name of ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole (CID 143147510) is ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole.
What is the SMILES notation for ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole?
The canonical SMILES for ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole is CC.CC.CCC1NSc2cc(C(C)C)ccc21.
What is the InChIKey of ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole?
The InChIKey is DEQABZTYIRRLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS.2C2H6/c1-4-11-10-6-5-9(8(2)3)7-12(10)14-13-11;2*1-2/h5-8,11,13H,4H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole?
ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole has a molecular weight of 267.48 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-6-propan-2-yl-2,3-dihydro-1,2-benzothiazole is sourced from PubChem (CID 143147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).