(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol

C11H15NS — CID 89469338

IUPAC(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol
SMILESC=C/C(=C\C)C1=C[C@H](S)C(N)C=C1
InChIInChI=1S/C11H15NS/c1-3-8(4-2)9-5-6-10(12)11(13)7-9/h3-7,10-11,13H,1,12H2,2H3/b8-4+/t10?,11-/m0/s1
InChIKeyOHNIXXGZRGKABN-OLWBWNHRSA-N
MW193.31 g/mol
LogP2.24
Rot. Bonds2

About (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol

(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol (PubChem CID 89469338) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol
PubChem CID89469338
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol
SMILESC=C/C(=C\C)C1=C[C@H](S)C(N)C=C1
InChIInChI=1S/C11H15NS/c1-3-8(4-2)9-5-6-10(12)11(13)7-9/h3-7,10-11,13H,1,12H2,2H3/b8-4+/t10?,11-/m0/s1
InChIKeyOHNIXXGZRGKABN-OLWBWNHRSA-N
XLogP2.24
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
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 (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol?
The IUPAC name of (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol (CID 89469338) is (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol is C=C/C(=C\C)C1=C[C@H](S)C(N)C=C1.
What is the InChIKey of (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol?
The InChIKey is OHNIXXGZRGKABN-OLWBWNHRSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-8(4-2)9-5-6-10(12)11(13)7-9/h3-7,10-11,13H,1,12H2,2H3/b8-4+/t10?,11-/m0/s1.
What are the key properties of (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol?
(1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol has a molecular weight of 193.31 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-amino-3-[(3E)-penta-1,3-dien-3-yl]cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 89469338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).