ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole

C11H19NS — CID 142256802

IUPACethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole
SMILESCC.CC1NC2=C(CCC=CC2)S1
InChIInChI=1S/C9H13NS.C2H6/c1-7-10-8-5-3-2-4-6-9(8)11-7;1-2/h2-3,7,10H,4-6H2,1H3;1-2H3
InChIKeyFGSUNGHVHLGTMN-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.65
Rot. Bonds

About ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole

ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole (PubChem CID 142256802) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Nameethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole
PubChem CID142256802
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Nameethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole
SMILESCC.CC1NC2=C(CCC=CC2)S1
InChIInChI=1S/C9H13NS.C2H6/c1-7-10-8-5-3-2-4-6-9(8)11-7;1-2/h2-3,7,10H,4-6H2,1H3;1-2H3
InChIKeyFGSUNGHVHLGTMN-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiazolidine, 2-(3-heptenyl)-2-methyl-, (E)-
CID 6447468
Thiazolidine, 2-(3,6-heptadienyl)-2-methyl-, (E)-
CID 6447469
Thiazolidine, 2-methyl-2-(3-pentenyl)-, (E)-
CID 6447466
2-((Z)-2-heptenyl)thiazolidine
CID 5352327
2-((Z)-2-hexenyl)thiazolidine
CID 5352328
(4E)-2-tert-butyl-4-pent-4-enylidene-1,3-thiazolidine
CID 66604503
3-[(2R)-2-methyl-2,3-dihydrothiophen-5-yl]-N-propylpropan-1-amine
CID 68344038
(6Z,9R)-2,9-dimethyl-2,3,4,5,8,9-hexahydro-1,3-thiazonine
CID 89340268
5-Ethyl-2-methyl-4-propyl-2,3-dihydro-1,3-thiazole
CID 132196857
2-ethyl-3,6,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole
CID 143108386
ethane;4-methyl-5-[(5Z)-5-methylocta-2,5-dienyl]-2-propan-2-yl-2,3-dihydro-1,3-thiazole
CID 143703333
5-ethyl-2-methyl-4-[(Z)-prop-1-enyl]-2,3-dihydro-1,3-thiazole
CID 144930817

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
The IUPAC name of ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole (CID 142256802) is ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole is CC.CC1NC2=C(CCC=CC2)S1.
What is the InChIKey of ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
The InChIKey is FGSUNGHVHLGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C2H6/c1-7-10-8-5-3-2-4-6-9(8)11-7;1-2/h2-3,7,10H,4-6H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole?
ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole has a molecular weight of 197.35 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3,4,7,8-tetrahydro-2H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 142256802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).