(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one

C13H20O4S2 — CID 14992812

IUPAC(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one
SMILESO=C1CCSC[C@@H]1[C@@H](O)[C@H]1CSCCC12OCCO2
InChIInChI=1S/C13H20O4S2/c14-11-1-5-18-7-9(11)12(15)10-8-19-6-2-13(10)16-3-4-17-13/h9-10,12,15H,1-8H2/t9-,10+,12+/m0/s1
InChIKeyBCKIAWGIFHKTDK-HOSYDEDBSA-N
MW304.43 g/mol
LogP1.17
Rot. Bonds2

About (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one

(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one (PubChem CID 14992812) has the molecular formula C13H20O4S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one.

Molecular Properties

Compound Name(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one
PubChem CID14992812
Molecular FormulaC13H20O4S2
Molecular Weight304.43 g/mol
Exact Mass304.08
IUPAC Name(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one
SMILESO=C1CCSC[C@@H]1[C@@H](O)[C@H]1CSCCC12OCCO2
InChIInChI=1S/C13H20O4S2/c14-11-1-5-18-7-9(11)12(15)10-8-19-6-2-13(10)16-3-4-17-13/h9-10,12,15H,1-8H2/t9-,10+,12+/m0/s1
InChIKeyBCKIAWGIFHKTDK-HOSYDEDBSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one?
The IUPAC name of (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one (CID 14992812) is (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one.
What is the SMILES notation for (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one?
The canonical SMILES for (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one is O=C1CCSC[C@@H]1[C@@H](O)[C@H]1CSCCC12OCCO2.
What is the InChIKey of (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one?
The InChIKey is BCKIAWGIFHKTDK-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H20O4S2/c14-11-1-5-18-7-9(11)12(15)10-8-19-6-2-13(10)16-3-4-17-13/h9-10,12,15H,1-8H2/t9-,10+,12+/m0/s1.
What are the key properties of (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one?
(3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one has a molecular weight of 304.43 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-[(6R)-1,4-dioxa-8-thiaspiro[4.5]decan-6-yl]-hydroxymethyl]thian-4-one is sourced from PubChem (CID 14992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).