4-(dimethylamino)butane-1-thiol

C6H15NS — CID 19031556

IUPAC4-(dimethylamino)butane-1-thiol
SMILESCN(C)CCCCS
InChIInChI=1S/C6H15NS/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3
InChIKeyBFOCABWAUPCJFR-UHFFFAOYSA-N
MW133.26 g/mol
LogP1.26
Rot. Bonds4

About 4-(dimethylamino)butane-1-thiol

4-(dimethylamino)butane-1-thiol (PubChem CID 19031556) has the molecular formula C6H15NS and a molecular weight of 133.26 g/mol. Its IUPAC name is 4-(dimethylamino)butane-1-thiol.

Molecular Properties

Compound Name4-(dimethylamino)butane-1-thiol
PubChem CID19031556
Molecular FormulaC6H15NS
Molecular Weight133.26 g/mol
Exact Mass133.09
IUPAC Name4-(dimethylamino)butane-1-thiol
SMILESCN(C)CCCCS
InChIInChI=1S/C6H15NS/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3
InChIKeyBFOCABWAUPCJFR-UHFFFAOYSA-N
XLogP1.26
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butane-1-thiol?
The IUPAC name of 4-(dimethylamino)butane-1-thiol (CID 19031556) is 4-(dimethylamino)butane-1-thiol.
What is the SMILES notation for 4-(dimethylamino)butane-1-thiol?
The canonical SMILES for 4-(dimethylamino)butane-1-thiol is CN(C)CCCCS.
What is the InChIKey of 4-(dimethylamino)butane-1-thiol?
The InChIKey is BFOCABWAUPCJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3.
What are the key properties of 4-(dimethylamino)butane-1-thiol?
4-(dimethylamino)butane-1-thiol has a molecular weight of 133.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butane-1-thiol is sourced from PubChem (CID 19031556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).