3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol

C13H29NS — CID 123798091

IUPAC3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol
SMILESCC(C)C(C)(C)CCNC(C)(C)CCS
InChIInChI=1S/C13H29NS/c1-11(2)12(3,4)7-9-14-13(5,6)8-10-15/h11,14-15H,7-10H2,1-6H3
InChIKeyBALBYQGDQTYQLM-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.75
Rot. Bonds7

About 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol

3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol (PubChem CID 123798091) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol.

Molecular Properties

Compound Name3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol
PubChem CID123798091
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol
SMILESCC(C)C(C)(C)CCNC(C)(C)CCS
InChIInChI=1S/C13H29NS/c1-11(2)12(3,4)7-9-14-13(5,6)8-10-15/h11,14-15H,7-10H2,1-6H3
InChIKeyBALBYQGDQTYQLM-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
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 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol?
The IUPAC name of 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol (CID 123798091) is 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol.
What is the SMILES notation for 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol?
The canonical SMILES for 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol is CC(C)C(C)(C)CCNC(C)(C)CCS.
What is the InChIKey of 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol?
The InChIKey is BALBYQGDQTYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-11(2)12(3,4)7-9-14-13(5,6)8-10-15/h11,14-15H,7-10H2,1-6H3.
What are the key properties of 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol?
3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol has a molecular weight of 231.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3,3,4-trimethylpentylamino)butane-1-thiol is sourced from PubChem (CID 123798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).