2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde

C16H22OS — CID 102078346

IUPAC2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde
SMILESCC(CSc1ccccc1)[C@H]1CC[C@]1(C)CC=O
InChIInChI=1S/C16H22OS/c1-13(12-18-14-6-4-3-5-7-14)15-8-9-16(15,2)10-11-17/h3-7,11,13,15H,8-10,12H2,1-2H3/t13?,15-,16-/m1/s1
InChIKeyLSOBOEUSQZOCFJ-GNHXQJIDSA-N
MW262.42 g/mol
LogP4.42
Rot. Bonds6

About 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde

2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde (PubChem CID 102078346) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde
PubChem CID102078346
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde
SMILESCC(CSc1ccccc1)[C@H]1CC[C@]1(C)CC=O
InChIInChI=1S/C16H22OS/c1-13(12-18-14-6-4-3-5-7-14)15-8-9-16(15,2)10-11-17/h3-7,11,13,15H,8-10,12H2,1-2H3/t13?,15-,16-/m1/s1
InChIKeyLSOBOEUSQZOCFJ-GNHXQJIDSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.42
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

(5R)-2-methyl-5-(1-phenylsulfanylpropan-2-yl)cyclohex-2-en-1-one
CID 12047696
(3S)-3,10,13-trimethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145230631
cis-(1R,2R)-3,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 11218600
(1-phenylsulfanyl-2-propan-2-ylcyclobutyl)sulfanylbenzene
CID 565452
1-cyclopropyl-3-phenylsulfanylpropan-2-ol
CID 65142399
2-[(1S,6S)-1-methyl-6-phenylmethoxy-3-(phenylsulfanylmethyl)cyclohex-2-en-1-yl]acetaldehyde
CID 11046792
N-[(1S)-1-phenylethyl]-N-[(2S)-1-phenylsulfanylpropan-2-yl]formamide
CID 10756594
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
cis-(1R,2S)-1-methyl-2-[(1R)-1-phenylethyl]cyclopropane-1-carbaldehyde
CID 78427687
N-(2-methyl-4-phenylsulfanylbutyl)cyclopropanamine
CID 79228974
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde (CID 102078346) is 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde is CC(CSc1ccccc1)[C@H]1CC[C@]1(C)CC=O.
What is the InChIKey of 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde?
The InChIKey is LSOBOEUSQZOCFJ-GNHXQJIDSA-N. The full InChI is InChI=1S/C16H22OS/c1-13(12-18-14-6-4-3-5-7-14)15-8-9-16(15,2)10-11-17/h3-7,11,13,15H,8-10,12H2,1-2H3/t13?,15-,16-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde?
2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde has a molecular weight of 262.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-methyl-2-(1-phenylsulfanylpropan-2-yl)cyclobutyl]acetaldehyde is sourced from PubChem (CID 102078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).