(3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol

C8H14ClNS — CID 130437655

IUPAC(3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol
SMILESCC(C)=C/C(Cl)=C(\S)C(C)N
InChIInChI=1S/C8H14ClNS/c1-5(2)4-7(9)8(11)6(3)10/h4,6,11H,10H2,1-3H3/b8-7+
InChIKeyJEPYBFAQQLYRQN-BQYQJAHWSA-N
MW191.73 g/mol
LogP2.68
Rot. Bonds2

About (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol

(3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol (PubChem CID 130437655) has the molecular formula C8H14ClNS and a molecular weight of 191.73 g/mol. Its IUPAC name is (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol.

Molecular Properties

Compound Name(3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol
PubChem CID130437655
Molecular FormulaC8H14ClNS
Molecular Weight191.73 g/mol
Exact Mass191.05
IUPAC Name(3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol
SMILESCC(C)=C/C(Cl)=C(\S)C(C)N
InChIInChI=1S/C8H14ClNS/c1-5(2)4-7(9)8(11)6(3)10/h4,6,11H,10H2,1-3H3/b8-7+
InChIKeyJEPYBFAQQLYRQN-BQYQJAHWSA-N
XLogP2.68
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.73
LogP ≤ 52.68
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 (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol?
The IUPAC name of (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol (CID 130437655) is (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol.
What is the SMILES notation for (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol?
The canonical SMILES for (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol is CC(C)=C/C(Cl)=C(\S)C(C)N.
What is the InChIKey of (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol?
The InChIKey is JEPYBFAQQLYRQN-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H14ClNS/c1-5(2)4-7(9)8(11)6(3)10/h4,6,11H,10H2,1-3H3/b8-7+.
What are the key properties of (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol?
(3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol has a molecular weight of 191.73 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-chloro-6-methylhepta-3,5-diene-3-thiol is sourced from PubChem (CID 130437655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).