2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole

C9H16OS — CID 59582664

IUPAC2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
SMILESCC1(C)OC2CCCCC2S1
InChIInChI=1S/C9H16OS/c1-9(2)10-7-5-3-4-6-8(7)11-9/h7-8H,3-6H2,1-2H3
InChIKeyFTTWADPRXFEKIX-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.80
Rot. Bonds

About 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole

2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole (PubChem CID 59582664) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
PubChem CID59582664
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
SMILESCC1(C)OC2CCCCC2S1
InChIInChI=1S/C9H16OS/c1-9(2)10-7-5-3-4-6-8(7)11-9/h7-8H,3-6H2,1-2H3
InChIKeyFTTWADPRXFEKIX-UHFFFAOYSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
The IUPAC name of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole (CID 59582664) is 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole.
What is the SMILES notation for 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
The canonical SMILES for 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole is CC1(C)OC2CCCCC2S1.
What is the InChIKey of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
The InChIKey is FTTWADPRXFEKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-9(2)10-7-5-3-4-6-8(7)11-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole?
2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole has a molecular weight of 172.29 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole is sourced from PubChem (CID 59582664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).