4-(dibutylamino)-3-methylbutane-1-thiol

C13H29NS — CID 23362343

IUPAC4-(dibutylamino)-3-methylbutane-1-thiol
SMILESCCCCN(CCCC)CC(C)CCS
InChIInChI=1S/C13H29NS/c1-4-6-9-14(10-7-5-2)12-13(3)8-11-15/h13,15H,4-12H2,1-3H3
InChIKeyKRUKIEOCJSFRBM-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.84
Rot. Bonds10

About 4-(dibutylamino)-3-methylbutane-1-thiol

4-(dibutylamino)-3-methylbutane-1-thiol (PubChem CID 23362343) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 4-(dibutylamino)-3-methylbutane-1-thiol.

Molecular Properties

Compound Name4-(dibutylamino)-3-methylbutane-1-thiol
PubChem CID23362343
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name4-(dibutylamino)-3-methylbutane-1-thiol
SMILESCCCCN(CCCC)CC(C)CCS
InChIInChI=1S/C13H29NS/c1-4-6-9-14(10-7-5-2)12-13(3)8-11-15/h13,15H,4-12H2,1-3H3
InChIKeyKRUKIEOCJSFRBM-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)-3-methylbutane-1-thiol?
The IUPAC name of 4-(dibutylamino)-3-methylbutane-1-thiol (CID 23362343) is 4-(dibutylamino)-3-methylbutane-1-thiol.
What is the SMILES notation for 4-(dibutylamino)-3-methylbutane-1-thiol?
The canonical SMILES for 4-(dibutylamino)-3-methylbutane-1-thiol is CCCCN(CCCC)CC(C)CCS.
What is the InChIKey of 4-(dibutylamino)-3-methylbutane-1-thiol?
The InChIKey is KRUKIEOCJSFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-4-6-9-14(10-7-5-2)12-13(3)8-11-15/h13,15H,4-12H2,1-3H3.
What are the key properties of 4-(dibutylamino)-3-methylbutane-1-thiol?
4-(dibutylamino)-3-methylbutane-1-thiol has a molecular weight of 231.45 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)-3-methylbutane-1-thiol is sourced from PubChem (CID 23362343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).