2-(thian-2-yl)acetaldehyde

C7H12OS — CID 83815216

IUPAC2-(thian-2-yl)acetaldehyde
SMILESO=CCC1CCCCS1
InChIInChI=1S/C7H12OS/c8-5-4-7-3-1-2-6-9-7/h5,7H,1-4,6H2
InChIKeyLTBDYMUCPOXBBA-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.86
Rot. Bonds2

About 2-(thian-2-yl)acetaldehyde

2-(thian-2-yl)acetaldehyde (PubChem CID 83815216) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2-(thian-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(thian-2-yl)acetaldehyde
PubChem CID83815216
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2-(thian-2-yl)acetaldehyde
SMILESO=CCC1CCCCS1
InChIInChI=1S/C7H12OS/c8-5-4-7-3-1-2-6-9-7/h5,7H,1-4,6H2
InChIKeyLTBDYMUCPOXBBA-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(thiiran-2-yl)acetaldehyde
CID 173123959
silane;2-(thiepan-2-ylmethyl)thiepane
CID 173274249
methyl (Z)-4-(thian-2-yl)but-2-enoate
CID 117266207
thiepan-2-amine
CID 175886388
2-methyl-1-(thian-2-yl)propan-2-amine
CID 84654748
methyl 2-(thian-2-yl)acetate
CID 89356872
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
3-(thian-2-ylmethyl)but-3-enoic acid
CID 117268691
N-(thian-2-ylmethyl)but-3-en-1-amine
CID 80600621
(Z)-5-(thiolan-2-yl)pent-3-en-1-ol
CID 117267677
2-(thian-2-ylmethylamino)ethanol
CID 80601199
5-bromo-N-(thian-2-ylmethyl)pentanamide
CID 107910332

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)acetaldehyde?
The IUPAC name of 2-(thian-2-yl)acetaldehyde (CID 83815216) is 2-(thian-2-yl)acetaldehyde.
What is the SMILES notation for 2-(thian-2-yl)acetaldehyde?
The canonical SMILES for 2-(thian-2-yl)acetaldehyde is O=CCC1CCCCS1.
What is the InChIKey of 2-(thian-2-yl)acetaldehyde?
The InChIKey is LTBDYMUCPOXBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c8-5-4-7-3-1-2-6-9-7/h5,7H,1-4,6H2.
What are the key properties of 2-(thian-2-yl)acetaldehyde?
2-(thian-2-yl)acetaldehyde has a molecular weight of 144.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)acetaldehyde is sourced from PubChem (CID 83815216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).