5-(dimethylamino)hexa-1,5-diene-3-thiol

C8H15NS — CID 138527075

IUPAC5-(dimethylamino)hexa-1,5-diene-3-thiol
SMILESC=CC(S)CC(=C)N(C)C
InChIInChI=1S/C8H15NS/c1-5-8(10)6-7(2)9(3)4/h5,8,10H,1-2,6H2,3-4H3
InChIKeyBFTDGSFFVDANRJ-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.94
Rot. Bonds4

About 5-(dimethylamino)hexa-1,5-diene-3-thiol

5-(dimethylamino)hexa-1,5-diene-3-thiol (PubChem CID 138527075) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 5-(dimethylamino)hexa-1,5-diene-3-thiol.

Molecular Properties

Compound Name5-(dimethylamino)hexa-1,5-diene-3-thiol
PubChem CID138527075
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name5-(dimethylamino)hexa-1,5-diene-3-thiol
SMILESC=CC(S)CC(=C)N(C)C
InChIInChI=1S/C8H15NS/c1-5-8(10)6-7(2)9(3)4/h5,8,10H,1-2,6H2,3-4H3
InChIKeyBFTDGSFFVDANRJ-UHFFFAOYSA-N
XLogP1.94
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)hexa-1,5-diene-3-thiol?
The IUPAC name of 5-(dimethylamino)hexa-1,5-diene-3-thiol (CID 138527075) is 5-(dimethylamino)hexa-1,5-diene-3-thiol.
What is the SMILES notation for 5-(dimethylamino)hexa-1,5-diene-3-thiol?
The canonical SMILES for 5-(dimethylamino)hexa-1,5-diene-3-thiol is C=CC(S)CC(=C)N(C)C.
What is the InChIKey of 5-(dimethylamino)hexa-1,5-diene-3-thiol?
The InChIKey is BFTDGSFFVDANRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-5-8(10)6-7(2)9(3)4/h5,8,10H,1-2,6H2,3-4H3.
What are the key properties of 5-(dimethylamino)hexa-1,5-diene-3-thiol?
5-(dimethylamino)hexa-1,5-diene-3-thiol has a molecular weight of 157.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)hexa-1,5-diene-3-thiol is sourced from PubChem (CID 138527075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).