(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol

C9H17NS — CID 57431048

IUPAC(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol
SMILESCC(/C=C/N1CCCC1)CS
InChIInChI=1S/C9H17NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,7,9,11H,2-3,5-6,8H2,1H3/b7-4+
InChIKeySWFSNXFIPUMHKJ-QPJJXVBHSA-N
MW171.31 g/mol
LogP2.16
Rot. Bonds3

About (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol

(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol (PubChem CID 57431048) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol
PubChem CID57431048
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol
SMILESCC(/C=C/N1CCCC1)CS
InChIInChI=1S/C9H17NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,7,9,11H,2-3,5-6,8H2,1H3/b7-4+
InChIKeySWFSNXFIPUMHKJ-QPJJXVBHSA-N
XLogP2.16
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-methylbut-1-en-1-yl)pyrrolidine
CID 10866408
1-((E)-3-methylthiobut-1-enyl)pyrrolidine
CID 44185543
1-[(Z)-3-methylsulfanylbut-1-enyl]pyrrolidine
CID 57554373
1-(3-Methylbut-1-en-1-yl)pyrrolidine
CID 58619965
1-(3-Methylthiobut-1-enyl)pyrrolidine
CID 74944121
2-Methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol
CID 76538839
2-Methyl-4-pyrrolidin-1-ylbut-3-enethial
CID 87141886
(E)-4-pyrrolidin-1-ylbut-3-ene-2-thiol
CID 88415633
1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine
CID 91078841
4-Pyrrolidin-1-ylbut-3-ene-2-thiol
CID 123174853
3-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pyrrolidine
CID 143498347
(E)-2-[[ethenyl(propyl)amino]methyl]-3-methylbut-1-ene-1-thiol
CID 155373882

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol?
The IUPAC name of (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol (CID 57431048) is (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol.
What is the SMILES notation for (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol?
The canonical SMILES for (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol is CC(/C=C/N1CCCC1)CS.
What is the InChIKey of (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol?
The InChIKey is SWFSNXFIPUMHKJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(8-11)4-7-10-5-2-3-6-10/h4,7,9,11H,2-3,5-6,8H2,1H3/b7-4+.
What are the key properties of (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol?
(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol is sourced from PubChem (CID 57431048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).