3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol

C10H17NS — CID 173255696

IUPAC3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol
SMILESC=CCC(S)(C=C)N1CCCC1
InChIInChI=1S/C10H17NS/c1-3-7-10(12,4-2)11-8-5-6-9-11/h3-4,12H,1-2,5-9H2
InChIKeyMXEAQRNYOMWTAB-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.47
Rot. Bonds4

About 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol

3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol (PubChem CID 173255696) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol.

Molecular Properties

Compound Name3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol
PubChem CID173255696
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol
SMILESC=CCC(S)(C=C)N1CCCC1
InChIInChI=1S/C10H17NS/c1-3-7-10(12,4-2)11-8-5-6-9-11/h3-4,12H,1-2,5-9H2
InChIKeyMXEAQRNYOMWTAB-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Pent-1-en-3-ylpyrrolidine
CID 68590702
(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol
CID 166904369
1-(2-Prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol
CID 173255695
1-(3-Ethenylhexa-1,5-dien-3-yl)pyrrolidine;thiocyanic acid
CID 175145180
1-Hexa-1,5-dien-3-ylpyrrolidine
CID 15812378

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol?
The IUPAC name of 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol (CID 173255696) is 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol.
What is the SMILES notation for 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol?
The canonical SMILES for 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol is C=CCC(S)(C=C)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol?
The InChIKey is MXEAQRNYOMWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-7-10(12,4-2)11-8-5-6-9-11/h3-4,12H,1-2,5-9H2.
What are the key properties of 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol?
3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol has a molecular weight of 183.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylhexa-1,5-diene-3-thiol is sourced from PubChem (CID 173255696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).