2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol

C9H17NS — CID 138667308

IUPAC2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol
SMILESC=CC(CS)N/C(C)=C\CC
InChIInChI=1S/C9H17NS/c1-4-6-8(3)10-9(5-2)7-11/h5-6,9-11H,2,4,7H2,1,3H3/b8-6-
InChIKeyUXSFMQPIYHPFID-VURMDHGXSA-N
MW171.31 g/mol
LogP2.37
Rot. Bonds5

About 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol

2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol (PubChem CID 138667308) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol.

Molecular Properties

Compound Name2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol
PubChem CID138667308
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol
SMILESC=CC(CS)N/C(C)=C\CC
InChIInChI=1S/C9H17NS/c1-4-6-8(3)10-9(5-2)7-11/h5-6,9-11H,2,4,7H2,1,3H3/b8-6-
InChIKeyUXSFMQPIYHPFID-VURMDHGXSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol?
The IUPAC name of 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol (CID 138667308) is 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol.
What is the SMILES notation for 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol?
The canonical SMILES for 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol is C=CC(CS)N/C(C)=C\CC.
What is the InChIKey of 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol?
The InChIKey is UXSFMQPIYHPFID-VURMDHGXSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-6-8(3)10-9(5-2)7-11/h5-6,9-11H,2,4,7H2,1,3H3/b8-6-.
What are the key properties of 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol?
2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol is sourced from PubChem (CID 138667308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).