(2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol

C10H19NS — CID 163618916

IUPAC(2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol
SMILESCC[C@@](C)(/C=C\N)/C(C)=C(\C)S
InChIInChI=1S/C10H19NS/c1-5-10(4,6-7-11)8(2)9(3)12/h6-7,12H,5,11H2,1-4H3/b7-6-,9-8+/t10-/m0/s1
InChIKeyHMJXLEKBXWXPDD-VGQCUVCDSA-N
MW185.34 g/mol
LogP3.10
Rot. Bonds3

About (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol

(2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol (PubChem CID 163618916) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol.

Molecular Properties

Compound Name(2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol
PubChem CID163618916
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol
SMILESCC[C@@](C)(/C=C\N)/C(C)=C(\C)S
InChIInChI=1S/C10H19NS/c1-5-10(4,6-7-11)8(2)9(3)12/h6-7,12H,5,11H2,1-4H3/b7-6-,9-8+/t10-/m0/s1
InChIKeyHMJXLEKBXWXPDD-VGQCUVCDSA-N
XLogP3.10
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol?
The IUPAC name of (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol (CID 163618916) is (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol.
What is the SMILES notation for (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol?
The canonical SMILES for (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol is CC[C@@](C)(/C=C\N)/C(C)=C(\C)S.
What is the InChIKey of (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol?
The InChIKey is HMJXLEKBXWXPDD-VGQCUVCDSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-10(4,6-7-11)8(2)9(3)12/h6-7,12H,5,11H2,1-4H3/b7-6-,9-8+/t10-/m0/s1.
What are the key properties of (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol?
(2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol has a molecular weight of 185.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5Z)-6-amino-4-ethyl-3,4-dimethylhexa-2,5-diene-2-thiol is sourced from PubChem (CID 163618916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).