(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol

C9H17NS — CID 122663518

IUPAC(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol
SMILESCCC/C=C(/C=C\S)C(C)N
InChIInChI=1S/C9H17NS/c1-3-4-5-9(6-7-11)8(2)10/h5-8,11H,3-4,10H2,1-2H3/b7-6-,9-5-
InChIKeyWJLANXRWXGIAEP-LKDPLPNCSA-N
MW171.31 g/mol
LogP2.50
Rot. Bonds4

About (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol

(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol (PubChem CID 122663518) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol
PubChem CID122663518
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol
SMILESCCC/C=C(/C=C\S)C(C)N
InChIInChI=1S/C9H17NS/c1-3-4-5-9(6-7-11)8(2)10/h5-8,11H,3-4,10H2,1-2H3/b7-6-,9-5-
InChIKeyWJLANXRWXGIAEP-LKDPLPNCSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.50
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 (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol (CID 122663518) is (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol is CCC/C=C(/C=C\S)C(C)N.
What is the InChIKey of (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol?
The InChIKey is WJLANXRWXGIAEP-LKDPLPNCSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-4-5-9(6-7-11)8(2)10/h5-8,11H,3-4,10H2,1-2H3/b7-6-,9-5-.
What are the key properties of (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol?
(1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-3-(1-aminoethyl)hepta-1,3-diene-1-thiol is sourced from PubChem (CID 122663518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).