(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol

C13H26N2S — CID 88578742

IUPAC(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol
SMILESC/C=C(\C=C/C[C@H](N)C(S)CC)NCCC
InChIInChI=1S/C13H26N2S/c1-4-10-15-11(5-2)8-7-9-12(14)13(16)6-3/h5,7-8,12-13,15-16H,4,6,9-10,14H2,1-3H3/b8-7-,11-5+/t12-,13?/m0/s1
InChIKeyDFRXVOPEMLSXHZ-UPOFVYAASA-N
MW242.43 g/mol
LogP2.87
Rot. Bonds8

About (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol

(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol (PubChem CID 88578742) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol.

Molecular Properties

Compound Name(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol
PubChem CID88578742
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol
SMILESC/C=C(\C=C/C[C@H](N)C(S)CC)NCCC
InChIInChI=1S/C13H26N2S/c1-4-10-15-11(5-2)8-7-9-12(14)13(16)6-3/h5,7-8,12-13,15-16H,4,6,9-10,14H2,1-3H3/b8-7-,11-5+/t12-,13?/m0/s1
InChIKeyDFRXVOPEMLSXHZ-UPOFVYAASA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol?
The IUPAC name of (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol (CID 88578742) is (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol.
What is the SMILES notation for (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol?
The canonical SMILES for (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol is C/C=C(\C=C/C[C@H](N)C(S)CC)NCCC.
What is the InChIKey of (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol?
The InChIKey is DFRXVOPEMLSXHZ-UPOFVYAASA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-10-15-11(5-2)8-7-9-12(14)13(16)6-3/h5,7-8,12-13,15-16H,4,6,9-10,14H2,1-3H3/b8-7-,11-5+/t12-,13?/m0/s1.
What are the key properties of (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol?
(4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol has a molecular weight of 242.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,8E)-4-amino-8-(propylamino)deca-6,8-diene-3-thiol is sourced from PubChem (CID 88578742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).