4-(3-methylbutoxy)butanethioamide

C9H19NOS — CID 24691929

IUPAC4-(3-methylbutoxy)butanethioamide
SMILESCC(C)CCOCCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-8(2)5-7-11-6-3-4-9(10)12/h8H,3-7H2,1-2H3,(H2,10,12)
InChIKeyBJVDSKFFWPQUKX-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.12
Rot. Bonds7

About 4-(3-methylbutoxy)butanethioamide

4-(3-methylbutoxy)butanethioamide (PubChem CID 24691929) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 4-(3-methylbutoxy)butanethioamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)butanethioamide
PubChem CID24691929
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name4-(3-methylbutoxy)butanethioamide
SMILESCC(C)CCOCCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-8(2)5-7-11-6-3-4-9(10)12/h8H,3-7H2,1-2H3,(H2,10,12)
InChIKeyBJVDSKFFWPQUKX-UHFFFAOYSA-N
XLogP2.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 24703544
CID 24703544
CID 24695368
CID 24695368
CID 24698128
CID 24698128
CID 24705305
CID 24705305
CID 28414060
CID 28414060
CID 29002287
CID 29002287
CID 29002366
CID 29002366
CID 29002407
CID 29002407
CID 43175234
CID 43175234
CID 43248088
CID 43248088
CID 43267693
CID 43267693
CID 43267710
CID 43267710

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)butanethioamide?
The IUPAC name of 4-(3-methylbutoxy)butanethioamide (CID 24691929) is 4-(3-methylbutoxy)butanethioamide.
What is the SMILES notation for 4-(3-methylbutoxy)butanethioamide?
The canonical SMILES for 4-(3-methylbutoxy)butanethioamide is CC(C)CCOCCCC(N)=S.
What is the InChIKey of 4-(3-methylbutoxy)butanethioamide?
The InChIKey is BJVDSKFFWPQUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(2)5-7-11-6-3-4-9(10)12/h8H,3-7H2,1-2H3,(H2,10,12).
What are the key properties of 4-(3-methylbutoxy)butanethioamide?
4-(3-methylbutoxy)butanethioamide has a molecular weight of 189.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)butanethioamide is sourced from PubChem (CID 24691929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).