3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal

C13H18O2S — CID 10082931

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
SMILESCOc1ccc(CSC(C)(C)CC=O)cc1
InChIInChI=1S/C13H18O2S/c1-13(2,8-9-14)16-10-11-4-6-12(15-3)7-5-11/h4-7,9H,8,10H2,1-3H3
InChIKeyURKHHNGXGKIUKB-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.30
Rot. Bonds6

About 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal

3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal (PubChem CID 10082931) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
PubChem CID10082931
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
SMILESCOc1ccc(CSC(C)(C)CC=O)cc1
InChIInChI=1S/C13H18O2S/c1-13(2,8-9-14)16-10-11-4-6-12(15-3)7-5-11/h4-7,9H,8,10H2,1-3H3
InChIKeyURKHHNGXGKIUKB-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropyl]piperazine
CID 15719169
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
N-[(2S)-2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1-phenylbutan-2-yl]benzamide
CID 56625272
2-[(4-methoxyphenyl)methylselanyl]acetaldehyde
CID 71494657
3,3-difluoro-3-(4-methoxyphenyl)propanal
CID 105452631
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
(3R)-3-(4-methoxyphenyl)-3-methylhexanal
CID 102367487
3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
CID 23504356
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
1-[2-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]piperazine
CID 162497394
(E)-2,4-bis(4-methoxyphenyl)but-2-enal
CID 10493156

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal (CID 10082931) is 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal is COc1ccc(CSC(C)(C)CC=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal?
The InChIKey is URKHHNGXGKIUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,8-9-14)16-10-11-4-6-12(15-3)7-5-11/h4-7,9H,8,10H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal?
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal has a molecular weight of 238.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal is sourced from PubChem (CID 10082931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).