2-[(dipropylamino)methyl]hexane-1-thiol

C13H29NS — CID 23362484

IUPAC2-[(dipropylamino)methyl]hexane-1-thiol
SMILESCCCCC(CS)CN(CCC)CCC
InChIInChI=1S/C13H29NS/c1-4-7-8-13(12-15)11-14(9-5-2)10-6-3/h13,15H,4-12H2,1-3H3
InChIKeyANRQSDHRIMCZES-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.84
Rot. Bonds10

About 2-[(dipropylamino)methyl]hexane-1-thiol

2-[(dipropylamino)methyl]hexane-1-thiol (PubChem CID 23362484) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 2-[(dipropylamino)methyl]hexane-1-thiol.

Molecular Properties

Compound Name2-[(dipropylamino)methyl]hexane-1-thiol
PubChem CID23362484
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name2-[(dipropylamino)methyl]hexane-1-thiol
SMILESCCCCC(CS)CN(CCC)CCC
InChIInChI=1S/C13H29NS/c1-4-7-8-13(12-15)11-14(9-5-2)10-6-3/h13,15H,4-12H2,1-3H3
InChIKeyANRQSDHRIMCZES-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 2-[(dipropylamino)methyl]hexane-1-thiol?
The IUPAC name of 2-[(dipropylamino)methyl]hexane-1-thiol (CID 23362484) is 2-[(dipropylamino)methyl]hexane-1-thiol.
What is the SMILES notation for 2-[(dipropylamino)methyl]hexane-1-thiol?
The canonical SMILES for 2-[(dipropylamino)methyl]hexane-1-thiol is CCCCC(CS)CN(CCC)CCC.
What is the InChIKey of 2-[(dipropylamino)methyl]hexane-1-thiol?
The InChIKey is ANRQSDHRIMCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-4-7-8-13(12-15)11-14(9-5-2)10-6-3/h13,15H,4-12H2,1-3H3.
What are the key properties of 2-[(dipropylamino)methyl]hexane-1-thiol?
2-[(dipropylamino)methyl]hexane-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 2-[(dipropylamino)methyl]hexane-1-thiol is sourced from PubChem (CID 23362484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).