3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol

C15H31NS — CID 83057463

IUPAC3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol
SMILESCCCC1CCCCN1CC(CS)C(C)(C)C
InChIInChI=1S/C15H31NS/c1-5-8-14-9-6-7-10-16(14)11-13(12-17)15(2,3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyGCCMXPBEIVBVKD-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.23
Rot. Bonds5

About 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol

3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol (PubChem CID 83057463) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol
PubChem CID83057463
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol
SMILESCCCC1CCCCN1CC(CS)C(C)(C)C
InChIInChI=1S/C15H31NS/c1-5-8-14-9-6-7-10-16(14)11-13(12-17)15(2,3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyGCCMXPBEIVBVKD-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-propylpiperidin-1-yl)propane-1-thiol
CID 83057094
3,3-dimethyl-1-(2-propylpiperidin-1-yl)butan-2-ol
CID 83061736
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-ethylpiperidine
CID 65015932
N-[2-methyl-3-(2-propylpiperidin-1-yl)propyl]cyclopropanamine
CID 83062043
3-methyl-4-(2-propylpiperidin-1-yl)butan-1-amine
CID 83055638
2-(2-propylpiperidin-1-yl)acetaldehyde
CID 83056562
6-(2-propylpiperidin-1-yl)hexane-1-thiol
CID 83057539
2,2-dimethyl-3-(2-propylpiperidin-1-yl)propan-1-amine
CID 83056263
1-methoxy-3-(2-propylpiperidin-1-yl)propan-2-amine
CID 83055953
2-methoxy-3-(2-propylpiperidin-1-yl)propan-1-amine
CID 106114983
1-pentyl-2-propylpiperidine
CID 54429991
1-ethyl-2-propylpyrrolidine;hydrofluoride
CID 175875195

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol?
The IUPAC name of 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol (CID 83057463) is 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol.
What is the SMILES notation for 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol?
The canonical SMILES for 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol is CCCC1CCCCN1CC(CS)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol?
The InChIKey is GCCMXPBEIVBVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-5-8-14-9-6-7-10-16(14)11-13(12-17)15(2,3)4/h13-14,17H,5-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol?
3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol has a molecular weight of 257.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-propylpiperidin-1-yl)methyl]butane-1-thiol is sourced from PubChem (CID 83057463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).