3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal

C11H15NOS2 — CID 169160161

IUPAC3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal
SMILESCNCc1ccc(SSCCC=O)cc1
InChIInChI=1S/C11H15NOS2/c1-12-9-10-3-5-11(6-4-10)15-14-8-2-7-13/h3-7,12H,2,8-9H2,1H3
InChIKeyXBOMRKDNMDCBQE-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.74
Rot. Bonds7

About 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal

3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal (PubChem CID 169160161) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal.

Molecular Properties

Compound Name3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal
PubChem CID169160161
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal
SMILESCNCc1ccc(SSCCC=O)cc1
InChIInChI=1S/C11H15NOS2/c1-12-9-10-3-5-11(6-4-10)15-14-8-2-7-13/h3-7,12H,2,8-9H2,1H3
InChIKeyXBOMRKDNMDCBQE-UHFFFAOYSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal?
The IUPAC name of 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal (CID 169160161) is 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal.
What is the SMILES notation for 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal?
The canonical SMILES for 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal is CNCc1ccc(SSCCC=O)cc1.
What is the InChIKey of 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal?
The InChIKey is XBOMRKDNMDCBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-12-9-10-3-5-11(6-4-10)15-14-8-2-7-13/h3-7,12H,2,8-9H2,1H3.
What are the key properties of 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal?
3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal has a molecular weight of 241.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylaminomethyl)phenyl]disulfanyl]propanal is sourced from PubChem (CID 169160161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).