dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium

C9H18NS+ — CID 148544302

IUPACdimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium
SMILESC=C(/C=C(\CC)[S+](C)C)NC
InChIInChI=1S/C9H18NS/c1-6-9(11(4)5)7-8(2)10-3/h7,10H,2,6H2,1,3-5H3/q+1/b9-7+
InChIKeyMSULCDXIQXWDTI-VQHVLOKHSA-N
MW172.32 g/mol
LogP1.89
Rot. Bonds4

About dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium

dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium (PubChem CID 148544302) has the molecular formula C9H18NS+ and a molecular weight of 172.32 g/mol. Its IUPAC name is dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium.

Molecular Properties

Compound Namedimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium
PubChem CID148544302
Molecular FormulaC9H18NS+
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Namedimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium
SMILESC=C(/C=C(\CC)[S+](C)C)NC
InChIInChI=1S/C9H18NS/c1-6-9(11(4)5)7-8(2)10-3/h7,10H,2,6H2,1,3-5H3/q+1/b9-7+
InChIKeyMSULCDXIQXWDTI-VQHVLOKHSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium?
The IUPAC name of dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium (CID 148544302) is dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium.
What is the SMILES notation for dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium?
The canonical SMILES for dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium is C=C(/C=C(\CC)[S+](C)C)NC.
What is the InChIKey of dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium?
The InChIKey is MSULCDXIQXWDTI-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H18NS/c1-6-9(11(4)5)7-8(2)10-3/h7,10H,2,6H2,1,3-5H3/q+1/b9-7+.
What are the key properties of dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium?
dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium has a molecular weight of 172.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3E)-5-(methylamino)hexa-3,5-dien-3-yl]sulfanium is sourced from PubChem (CID 148544302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).