2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate

C15H27ClO3S — CID 134927395

IUPAC2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate
SMILESCCOC(=O)OC(C)(C)C1CCCC2CCCCS21Cl
InChIInChI=1S/C15H27ClO3S/c1-4-18-14(17)19-15(2,3)13-10-7-9-12-8-5-6-11-20(12,13)16/h12-13H,4-11H2,1-3H3
InChIKeyFWTAFKBBULVPGL-UHFFFAOYSA-N
MW322.90 g/mol
LogP5.00
Rot. Bonds3

About 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate

2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate (PubChem CID 134927395) has the molecular formula C15H27ClO3S and a molecular weight of 322.90 g/mol. Its IUPAC name is 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate.

Molecular Properties

Compound Name2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate
PubChem CID134927395
Molecular FormulaC15H27ClO3S
Molecular Weight322.90 g/mol
Exact Mass322.14
IUPAC Name2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate
SMILESCCOC(=O)OC(C)(C)C1CCCC2CCCCS21Cl
InChIInChI=1S/C15H27ClO3S/c1-4-18-14(17)19-15(2,3)13-10-7-9-12-8-5-6-11-20(12,13)16/h12-13H,4-11H2,1-3H3
InChIKeyFWTAFKBBULVPGL-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.90
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate?
The IUPAC name of 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate (CID 134927395) is 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate.
What is the SMILES notation for 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate?
The canonical SMILES for 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate is CCOC(=O)OC(C)(C)C1CCCC2CCCCS21Cl.
What is the InChIKey of 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate?
The InChIKey is FWTAFKBBULVPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClO3S/c1-4-18-14(17)19-15(2,3)13-10-7-9-12-8-5-6-11-20(12,13)16/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate?
2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate has a molecular weight of 322.90 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3,4,6,7,8,9,9a-octahydro-1H-thiopyrano[1,2-a]thiopyran-4-yl)propan-2-yl ethyl carbonate is sourced from PubChem (CID 134927395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).