2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol

C14H29NS — CID 18965252

IUPAC2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol
SMILESCCCC(CS)C(C)N1CCC(C)C(C)C1
InChIInChI=1S/C14H29NS/c1-5-6-14(10-16)13(4)15-8-7-11(2)12(3)9-15/h11-14,16H,5-10H2,1-4H3
InChIKeyYPTJZPNXSSUZER-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.70
Rot. Bonds5

About 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol

2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol (PubChem CID 18965252) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol
PubChem CID18965252
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol
SMILESCCCC(CS)C(C)N1CCC(C)C(C)C1
InChIInChI=1S/C14H29NS/c1-5-6-14(10-16)13(4)15-8-7-11(2)12(3)9-15/h11-14,16H,5-10H2,1-4H3
InChIKeyYPTJZPNXSSUZER-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.70
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-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol?
The IUPAC name of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol (CID 18965252) is 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol.
What is the SMILES notation for 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol?
The canonical SMILES for 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol is CCCC(CS)C(C)N1CCC(C)C(C)C1.
What is the InChIKey of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol?
The InChIKey is YPTJZPNXSSUZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-5-6-14(10-16)13(4)15-8-7-11(2)12(3)9-15/h11-14,16H,5-10H2,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol?
2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol has a molecular weight of 243.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylpiperidin-1-yl)ethyl]pentane-1-thiol is sourced from PubChem (CID 18965252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).