O-(dimethylamino) butanethioate

C6H13NOS — CID 123777300

IUPACO-(dimethylamino) butanethioate
SMILESCCCC(=S)ON(C)C
InChIInChI=1S/C6H13NOS/c1-4-5-6(9)8-7(2)3/h4-5H2,1-3H3
InChIKeyNUTFECBMSPENQL-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.61
Rot. Bonds3

About O-(dimethylamino) butanethioate

O-(dimethylamino) butanethioate (PubChem CID 123777300) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is O-(dimethylamino) butanethioate.

Molecular Properties

Compound NameO-(dimethylamino) butanethioate
PubChem CID123777300
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameO-(dimethylamino) butanethioate
SMILESCCCC(=S)ON(C)C
InChIInChI=1S/C6H13NOS/c1-4-5-6(9)8-7(2)3/h4-5H2,1-3H3
InChIKeyNUTFECBMSPENQL-UHFFFAOYSA-N
XLogP1.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-(dimethylamino) butanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethylamino 2-methylidenepentanoate
CID 19885812
dimethylamino pentadecanoate
CID 57147620
N-butoxy-N-methylmethanamine
CID 19988586
O-ethenylsulfonyl butanethioate
CID 89312425
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
CID 149184814
N-ethyl-N-methyl-3-methylidenehexan-1-amine
CID 126728192
O-ethyl butanethioate;ethyl 3-hydroxybutanoate
CID 175802276
O-methyl butanetelluroate
CID 141498199
propanethioyl propanedithioate
CID 12761861
4,7-dimethylidenedecane
CID 543440
O-(diethylamino) butylsulfanylmethanethioate
CID 175259074
5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide
CID 15652043

Frequently Asked Questions

What is the IUPAC name of O-(dimethylamino) butanethioate?
The IUPAC name of O-(dimethylamino) butanethioate (CID 123777300) is O-(dimethylamino) butanethioate.
What is the SMILES notation for O-(dimethylamino) butanethioate?
The canonical SMILES for O-(dimethylamino) butanethioate is CCCC(=S)ON(C)C.
What is the InChIKey of O-(dimethylamino) butanethioate?
The InChIKey is NUTFECBMSPENQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-4-5-6(9)8-7(2)3/h4-5H2,1-3H3.
What are the key properties of O-(dimethylamino) butanethioate?
O-(dimethylamino) butanethioate has a molecular weight of 147.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(dimethylamino) butanethioate is sourced from PubChem (CID 123777300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).