3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione

C9H9NOS — CID 143798308

IUPAC3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione
SMILESCn1c2c(oc1=S)C=CCC=C2
InChIInChI=1S/C9H9NOS/c1-10-7-5-3-2-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3
InChIKeyFEECWRASDBZTDI-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.78
Rot. Bonds

About 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione

3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione (PubChem CID 143798308) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione.

Molecular Properties

Compound Name3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione
PubChem CID143798308
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione
SMILESCn1c2c(oc1=S)C=CCC=C2
InChIInChI=1S/C9H9NOS/c1-10-7-5-3-2-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3
InChIKeyFEECWRASDBZTDI-UHFFFAOYSA-N
XLogP2.78
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6H-cyclohepta[d][1,3]thiazol-2-one
CID 143798287
ethane;2-methyl-6H-cyclohepta[b]furan
CID 155574289
(3Z,6Z)-1-methyl-2,5-dihydroazocin-8-one
CID 118908019
7H-cyclohepta[b]pyran-2-one;propane
CID 144980587
ethane;2-methyl-1,3,4,7-tetrahydrocyclohepta[c]pyridine
CID 145369382
ethane;1,2,3,4,5,8-hexahydroheptalene
CID 143157913
cyclohexa-2,5-dien-1-one;ethane
CID 90976592
2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole
CID 142414090
CID 174040206
CID 174040206
1-tert-butyl-4H-pyridine
CID 58984381
ethane;1-methyl-3,6-dihydro-2H-cyclohepta[b]pyrrole
CID 143479526
cyclopropene
CID 141033262

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione?
The IUPAC name of 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione (CID 143798308) is 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione.
What is the SMILES notation for 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione?
The canonical SMILES for 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione is Cn1c2c(oc1=S)C=CCC=C2.
What is the InChIKey of 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione?
The InChIKey is FEECWRASDBZTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-10-7-5-3-2-4-6-8(7)11-9(10)12/h3-6H,2H2,1H3.
What are the key properties of 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione?
3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione has a molecular weight of 179.24 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6H-cyclohepta[d][1,3]oxazole-2-thione is sourced from PubChem (CID 143798308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).