3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one

C21H32O7S3 — CID 135016540

IUPAC3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one
SMILESO=C1C(C(O)C2CSCCC23OCCO3)CSCC1C(O)C1CSCCC12OCCO2
InChIInChI=1S/C21H32O7S3/c22-17-13(18(23)15-11-29-7-1-20(15)25-3-4-26-20)9-31-10-14(17)19(24)16-12-30-8-2-21(16)27-5-6-28-21/h13-16,18-19,23-24H,1-12H2
InChIKeyYTJQGPLLEIEQTR-UHFFFAOYSA-N
MW492.68 g/mol
LogP1.25
Rot. Bonds4

About 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one

3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one (PubChem CID 135016540) has the molecular formula C21H32O7S3 and a molecular weight of 492.68 g/mol. Its IUPAC name is 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one.

Molecular Properties

Compound Name3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one
PubChem CID135016540
Molecular FormulaC21H32O7S3
Molecular Weight492.68 g/mol
Exact Mass492.13
IUPAC Name3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one
SMILESO=C1C(C(O)C2CSCCC23OCCO3)CSCC1C(O)C1CSCCC12OCCO2
InChIInChI=1S/C21H32O7S3/c22-17-13(18(23)15-11-29-7-1-20(15)25-3-4-26-20)9-31-10-14(17)19(24)16-12-30-8-2-21(16)27-5-6-28-21/h13-16,18-19,23-24H,1-12H2
InChIKeyYTJQGPLLEIEQTR-UHFFFAOYSA-N
XLogP1.25
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one?
The IUPAC name of 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one (CID 135016540) is 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one.
What is the SMILES notation for 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one?
The canonical SMILES for 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one is O=C1C(C(O)C2CSCCC23OCCO3)CSCC1C(O)C1CSCCC12OCCO2.
What is the InChIKey of 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one?
The InChIKey is YTJQGPLLEIEQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7S3/c22-17-13(18(23)15-11-29-7-1-20(15)25-3-4-26-20)9-31-10-14(17)19(24)16-12-30-8-2-21(16)27-5-6-28-21/h13-16,18-19,23-24H,1-12H2.
What are the key properties of 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one?
3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one has a molecular weight of 492.68 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[1,4-dioxa-8-thiaspiro[4.5]decan-6-yl(hydroxy)methyl]thian-4-one is sourced from PubChem (CID 135016540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).