(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol

C10H17NS — CID 177231201

IUPAC(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol
SMILESC=C(C)/C=C/CN1CC[C@H](S)C1
InChIInChI=1S/C10H17NS/c1-9(2)4-3-6-11-7-5-10(12)8-11/h3-4,10,12H,1,5-8H2,2H3/b4-3+/t10-/m0/s1
InChIKeyRFUFKZUFJHAOJX-FSIBCCDJSA-N
MW183.32 g/mol
LogP2.12
Rot. Bonds3

About (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol

(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol (PubChem CID 177231201) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol
PubChem CID177231201
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol
SMILESC=C(C)/C=C/CN1CC[C@H](S)C1
InChIInChI=1S/C10H17NS/c1-9(2)4-3-6-11-7-5-10(12)8-11/h3-4,10,12H,1,5-8H2,2H3/b4-3+/t10-/m0/s1
InChIKeyRFUFKZUFJHAOJX-FSIBCCDJSA-N
XLogP2.12
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol?
The IUPAC name of (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol (CID 177231201) is (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol.
What is the SMILES notation for (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol?
The canonical SMILES for (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol is C=C(C)/C=C/CN1CC[C@H](S)C1.
What is the InChIKey of (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol?
The InChIKey is RFUFKZUFJHAOJX-FSIBCCDJSA-N. The full InChI is InChI=1S/C10H17NS/c1-9(2)4-3-6-11-7-5-10(12)8-11/h3-4,10,12H,1,5-8H2,2H3/b4-3+/t10-/m0/s1.
What are the key properties of (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol?
(3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol has a molecular weight of 183.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2E)-4-methylpenta-2,4-dienyl]pyrrolidine-3-thiol is sourced from PubChem (CID 177231201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).