2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde

C12H20O2S2 — CID 102483782

IUPAC2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
SMILESCC1(C)CC2(C[C@H](CC=O)O1)SCCCS2
InChIInChI=1S/C12H20O2S2/c1-11(2)9-12(15-6-3-7-16-12)8-10(14-11)4-5-13/h5,10H,3-4,6-9H2,1-2H3/t10-/m0/s1
InChIKeyOBYOBWYDCDQCFQ-JTQLQIEISA-N
MW260.42 g/mol
LogP3.10
Rot. Bonds2

About 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde

2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde (PubChem CID 102483782) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
PubChem CID102483782
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
SMILESCC1(C)CC2(C[C@H](CC=O)O1)SCCCS2
InChIInChI=1S/C12H20O2S2/c1-11(2)9-12(15-6-3-7-16-12)8-10(14-11)4-5-13/h5,10H,3-4,6-9H2,1-2H3/t10-/m0/s1
InChIKeyOBYOBWYDCDQCFQ-JTQLQIEISA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(7R)-7-pentyl-8-oxa-1,5-dithiaspiro[5.5]undecan-9-yl]acetaldehyde
CID 135044259
2-[(8S,11R)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 11064712
2-[(8R,10S,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332361
2-[(8R,10S,11S)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332365
2-[(8R,10R,11R)-8-ethyl-11-methyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 57332989
3-Hydroxy-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butanal
CID 79913878
3-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
CID 79922565
2-Methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propanal
CID 79922962
(4aS,7S,10aR)-8,8-bis(ethylsulfanyl)-3,4,4a,6,7,9,10,10a-octahydro-2H-pyrano[3,2-b]oxocine-7-carbaldehyde
CID 102331673
2-[(8R,10S)-8-ethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetaldehyde
CID 102483778
2-[(8S,10S)-10-propan-2-yl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde
CID 102483779
methyl 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
CID 102483785

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
The IUPAC name of 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde (CID 102483782) is 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
The canonical SMILES for 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde is CC1(C)CC2(C[C@H](CC=O)O1)SCCCS2.
What is the InChIKey of 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
The InChIKey is OBYOBWYDCDQCFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O2S2/c1-11(2)9-12(15-6-3-7-16-12)8-10(14-11)4-5-13/h5,10H,3-4,6-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde?
2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde has a molecular weight of 260.42 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-10,10-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetaldehyde is sourced from PubChem (CID 102483782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).