2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol

C10H17NS — CID 146202258

IUPAC2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol
SMILESC/C=C1/CC(CCS)N/C1=C/C
InChIInChI=1S/C10H17NS/c1-3-8-7-9(5-6-12)11-10(8)4-2/h3-4,9,11-12H,5-7H2,1-2H3/b8-3-,10-4+
InChIKeyXTCROQHBIUNLTQ-TTYYHJRKSA-N
MW183.32 g/mol
LogP2.52
Rot. Bonds2

About 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol

2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol (PubChem CID 146202258) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol
PubChem CID146202258
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol
SMILESC/C=C1/CC(CCS)N/C1=C/C
InChIInChI=1S/C10H17NS/c1-3-8-7-9(5-6-12)11-10(8)4-2/h3-4,9,11-12H,5-7H2,1-2H3/b8-3-,10-4+
InChIKeyXTCROQHBIUNLTQ-TTYYHJRKSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol?
The IUPAC name of 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol (CID 146202258) is 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol.
What is the SMILES notation for 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol?
The canonical SMILES for 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol is C/C=C1/CC(CCS)N/C1=C/C.
What is the InChIKey of 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol?
The InChIKey is XTCROQHBIUNLTQ-TTYYHJRKSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-8-7-9(5-6-12)11-10(8)4-2/h3-4,9,11-12H,5-7H2,1-2H3/b8-3-,10-4+.
What are the key properties of 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol?
2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol has a molecular weight of 183.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,5E)-4,5-di(ethylidene)pyrrolidin-2-yl]ethanethiol is sourced from PubChem (CID 146202258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).