(4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium

C11H17O3S+ — CID 175053958

IUPAC(4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium
SMILESO=CC1CC([S+]=O)C(O)C2CCCCC12
InChIInChI=1S/C11H17O3S/c12-6-7-5-10(15-14)11(13)9-4-2-1-3-8(7)9/h6-11,13H,1-5H2/q+1
InChIKeyRUQSPWWITBGUMG-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.17
Rot. Bonds2

About (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium

(4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium (PubChem CID 175053958) has the molecular formula C11H17O3S+ and a molecular weight of 229.32 g/mol. Its IUPAC name is (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium.

Molecular Properties

Compound Name(4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium
PubChem CID175053958
Molecular FormulaC11H17O3S+
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name(4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium
SMILESO=CC1CC([S+]=O)C(O)C2CCCCC12
InChIInChI=1S/C11H17O3S/c12-6-7-5-10(15-14)11(13)9-4-2-1-3-8(7)9/h6-11,13H,1-5H2/q+1
InChIKeyRUQSPWWITBGUMG-UHFFFAOYSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 57184161
trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697
cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde
CID 125425458
1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
CID 89125684
(1R,5S)-bicyclo[3.2.0]heptane-6,7-diol
CID 22814734
(1R,6S)-bicyclo[4.1.0]heptane-7-carbaldehyde
CID 84647819
cyclohexane-1,3-dicarbaldehyde
CID 23496622
cyclodecanecarbaldehyde
CID 13240747
methoxymethane;(2S)-2-methylcyclohexane-1-carbaldehyde
CID 142164429
5-hydroxycyclononane-1-carbaldehyde
CID 90716773
(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde
CID 87172258
2-(3,4-dimethylcyclohexyl)cyclohexane-1-carbaldehyde
CID 88851779

Frequently Asked Questions

What is the IUPAC name of (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium?
The IUPAC name of (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium (CID 175053958) is (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium.
What is the SMILES notation for (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium?
The canonical SMILES for (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium is O=CC1CC([S+]=O)C(O)C2CCCCC12.
What is the InChIKey of (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium?
The InChIKey is RUQSPWWITBGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3S/c12-6-7-5-10(15-14)11(13)9-4-2-1-3-8(7)9/h6-11,13H,1-5H2/q+1.
What are the key properties of (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium?
(4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium has a molecular weight of 229.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-1-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-oxosulfanium is sourced from PubChem (CID 175053958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).