1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol

C10H19NS — CID 163393727

IUPAC1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol
SMILESC=CC(CC(S)N(C)C)=C(C)C
InChIInChI=1S/C10H19NS/c1-6-9(8(2)3)7-10(12)11(4)5/h6,10,12H,1,7H2,2-5H3
InChIKeyXAPBOEMZXABQAE-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.72
Rot. Bonds4

About 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol

1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol (PubChem CID 163393727) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol.

Molecular Properties

Compound Name1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol
PubChem CID163393727
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol
SMILESC=CC(CC(S)N(C)C)=C(C)C
InChIInChI=1S/C10H19NS/c1-6-9(8(2)3)7-10(12)11(4)5/h6,10,12H,1,7H2,2-5H3
InChIKeyXAPBOEMZXABQAE-UHFFFAOYSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol?
The IUPAC name of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol (CID 163393727) is 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol.
What is the SMILES notation for 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol?
The canonical SMILES for 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol is C=CC(CC(S)N(C)C)=C(C)C.
What is the InChIKey of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol?
The InChIKey is XAPBOEMZXABQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-6-9(8(2)3)7-10(12)11(4)5/h6,10,12H,1,7H2,2-5H3.
What are the key properties of 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol?
1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-ethenyl-4-methylpent-3-ene-1-thiol is sourced from PubChem (CID 163393727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).