(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol

C10H19NS — CID 122663367

IUPAC(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol
SMILESCCC/C(C)=C(/C=C\S)[C@@H](C)N
InChIInChI=1S/C10H19NS/c1-4-5-8(2)10(6-7-12)9(3)11/h6-7,9,12H,4-5,11H2,1-3H3/b7-6-,10-8-/t9-/m1/s1
InChIKeyJREGWWZDAOQSNC-BGQKMVIHSA-N
MW185.34 g/mol
LogP2.89
Rot. Bonds4

About (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol

(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol (PubChem CID 122663367) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol
PubChem CID122663367
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol
SMILESCCC/C(C)=C(/C=C\S)[C@@H](C)N
InChIInChI=1S/C10H19NS/c1-4-5-8(2)10(6-7-12)9(3)11/h6-7,9,12H,4-5,11H2,1-3H3/b7-6-,10-8-/t9-/m1/s1
InChIKeyJREGWWZDAOQSNC-BGQKMVIHSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.89
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-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol (CID 122663367) is (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol is CCC/C(C)=C(/C=C\S)[C@@H](C)N.
What is the InChIKey of (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol?
The InChIKey is JREGWWZDAOQSNC-BGQKMVIHSA-N. The full InChI is InChI=1S/C10H19NS/c1-4-5-8(2)10(6-7-12)9(3)11/h6-7,9,12H,4-5,11H2,1-3H3/b7-6-,10-8-/t9-/m1/s1.
What are the key properties of (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol?
(1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-3-[(1R)-1-aminoethyl]-4-methylhepta-1,3-diene-1-thiol is sourced from PubChem (CID 122663367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).