7H-cyclohepta[d][1,3]oxathiole

C8H8OS — CID 143517051

IUPAC7H-cyclohepta[d][1,3]oxathiole
SMILESC1=CCC=C2OCSC2=C1
InChIInChI=1S/C8H8OS/c1-2-4-7-8(5-3-1)10-6-9-7/h1,3-5H,2,6H2
InChIKeyYUMPNJISGMLEEQ-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.43
Rot. Bonds

About 7H-cyclohepta[d][1,3]oxathiole

7H-cyclohepta[d][1,3]oxathiole (PubChem CID 143517051) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is 7H-cyclohepta[d][1,3]oxathiole.

Molecular Properties

Compound Name7H-cyclohepta[d][1,3]oxathiole
PubChem CID143517051
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC Name7H-cyclohepta[d][1,3]oxathiole
SMILESC1=CCC=C2OCSC2=C1
InChIInChI=1S/C8H8OS/c1-2-4-7-8(5-3-1)10-6-9-7/h1,3-5H,2,6H2
InChIKeyYUMPNJISGMLEEQ-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,8-dihydro-2H-cyclohepta[b][1,4]dioxine
CID 142930509
7-ethyl-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
CID 162765206
2-methyl-4-nitroso-2,3,4,8-tetrahydrocyclohepta[b]pyran
CID 91187307
9,11-dihydrocyclohepta[b][1,4]benzoxazine
CID 134390853
7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine
CID 89146882
5H-cyclohepta[b]thiophene
CID 123276768
8H-cyclohepta[b]pyran-2-one
CID 143529641
magnesium;5H-1,3-benzoxathiol-5-ide;bromide
CID 169291096
3-methyl-1,7-dihydrocyclohepta[c]pyrrole
CID 143453289
ethane;2,3,4,8-tetrahydro-1H-benzo[7]annulene
CID 143640456
N,N-dimethyl-N'-[N'-(7-methylcyclohepta-1,3,6-trien-1-yl)carbamimidoyl]ethanimidamide
CID 142229617
N-(2,6-dichlorophenyl)-7-methylcyclohepta-1,3,6-trien-1-amine
CID 163470731

Frequently Asked Questions

What is the IUPAC name of 7H-cyclohepta[d][1,3]oxathiole?
The IUPAC name of 7H-cyclohepta[d][1,3]oxathiole (CID 143517051) is 7H-cyclohepta[d][1,3]oxathiole.
What is the SMILES notation for 7H-cyclohepta[d][1,3]oxathiole?
The canonical SMILES for 7H-cyclohepta[d][1,3]oxathiole is C1=CCC=C2OCSC2=C1.
What is the InChIKey of 7H-cyclohepta[d][1,3]oxathiole?
The InChIKey is YUMPNJISGMLEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-2-4-7-8(5-3-1)10-6-9-7/h1,3-5H,2,6H2.
What are the key properties of 7H-cyclohepta[d][1,3]oxathiole?
7H-cyclohepta[d][1,3]oxathiole has a molecular weight of 152.22 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-cyclohepta[d][1,3]oxathiole is sourced from PubChem (CID 143517051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).