[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol

C14H27NS — CID 114597778

IUPAC[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol
SMILESCC1CC(C)C(C)N(CC2(CS)CCC2)C1
InChIInChI=1S/C14H27NS/c1-11-7-12(2)13(3)15(8-11)9-14(10-16)5-4-6-14/h11-13,16H,4-10H2,1-3H3
InChIKeyXLGOPWYMNLTWCD-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.45
Rot. Bonds3

About [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol

[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol (PubChem CID 114597778) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol
PubChem CID114597778
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol
SMILESCC1CC(C)C(C)N(CC2(CS)CCC2)C1
InChIInChI=1S/C14H27NS/c1-11-7-12(2)13(3)15(8-11)9-14(10-16)5-4-6-14/h11-13,16H,4-10H2,1-3H3
InChIKeyXLGOPWYMNLTWCD-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.45
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 [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol (CID 114597778) is [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol is CC1CC(C)C(C)N(CC2(CS)CCC2)C1.
What is the InChIKey of [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol?
The InChIKey is XLGOPWYMNLTWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-11-7-12(2)13(3)15(8-11)9-14(10-16)5-4-6-14/h11-13,16H,4-10H2,1-3H3.
What are the key properties of [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol?
[1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol has a molecular weight of 241.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclobutyl]methanethiol is sourced from PubChem (CID 114597778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).