3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine

C10H17NS — CID 143498456

IUPAC3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C=C\SC)N1CCC(C)C1
InChIInChI=1S/C10H17NS/c1-9-4-6-11(8-9)10(2)5-7-12-3/h5,7,9H,2,4,6,8H2,1,3H3/b7-5-
InChIKeyXODYUPNWOIDCSR-ALCCZGGFSA-N
MW183.32 g/mol
LogP2.72
Rot. Bonds3

About 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine

3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine (PubChem CID 143498456) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine
PubChem CID143498456
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine
SMILESC=C(/C=C\SC)N1CCC(C)C1
InChIInChI=1S/C10H17NS/c1-9-4-6-11(8-9)10(2)5-7-12-3/h5,7,9H,2,4,6,8H2,1,3H3/b7-5-
InChIKeyXODYUPNWOIDCSR-ALCCZGGFSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium
CID 123698108
2-(3-Methylpyrrolidin-1-yl)prop-2-ene-1-thiol
CID 137401576
3-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pyrrolidine
CID 143498347
3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane
CID 143498455
3-methyl-1-[(E)-3-propan-2-ylsulfanylprop-2-enyl]pyrrolidine
CID 144748198
3-(Methylsulfanylmethyl)-1-prop-2-enylpyrrolidine
CID 131224489
3-Methyl-1-(3-methylsulfanylprop-1-en-2-yl)pyrrolidine
CID 143862215

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine?
The IUPAC name of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine (CID 143498456) is 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine.
What is the SMILES notation for 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine?
The canonical SMILES for 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine is C=C(/C=C\SC)N1CCC(C)C1.
What is the InChIKey of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine?
The InChIKey is XODYUPNWOIDCSR-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H17NS/c1-9-4-6-11(8-9)10(2)5-7-12-3/h5,7,9H,2,4,6,8H2,1,3H3/b7-5-.
What are the key properties of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine?
3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine has a molecular weight of 183.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine is sourced from PubChem (CID 143498456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).