3-(diethylaminomethyl)heptane-1-thiol

C12H27NS — CID 23362510

IUPAC3-(diethylaminomethyl)heptane-1-thiol
SMILESCCCCC(CCS)CN(CC)CC
InChIInChI=1S/C12H27NS/c1-4-7-8-12(9-10-14)11-13(5-2)6-3/h12,14H,4-11H2,1-3H3
InChIKeyIQPLQWGOKKDEQP-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.45
Rot. Bonds9

About 3-(diethylaminomethyl)heptane-1-thiol

3-(diethylaminomethyl)heptane-1-thiol (PubChem CID 23362510) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 3-(diethylaminomethyl)heptane-1-thiol.

Molecular Properties

Compound Name3-(diethylaminomethyl)heptane-1-thiol
PubChem CID23362510
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name3-(diethylaminomethyl)heptane-1-thiol
SMILESCCCCC(CCS)CN(CC)CC
InChIInChI=1S/C12H27NS/c1-4-7-8-12(9-10-14)11-13(5-2)6-3/h12,14H,4-11H2,1-3H3
InChIKeyIQPLQWGOKKDEQP-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
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 3-(diethylaminomethyl)heptane-1-thiol?
The IUPAC name of 3-(diethylaminomethyl)heptane-1-thiol (CID 23362510) is 3-(diethylaminomethyl)heptane-1-thiol.
What is the SMILES notation for 3-(diethylaminomethyl)heptane-1-thiol?
The canonical SMILES for 3-(diethylaminomethyl)heptane-1-thiol is CCCCC(CCS)CN(CC)CC.
What is the InChIKey of 3-(diethylaminomethyl)heptane-1-thiol?
The InChIKey is IQPLQWGOKKDEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-4-7-8-12(9-10-14)11-13(5-2)6-3/h12,14H,4-11H2,1-3H3.
What are the key properties of 3-(diethylaminomethyl)heptane-1-thiol?
3-(diethylaminomethyl)heptane-1-thiol has a molecular weight of 217.42 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)heptane-1-thiol is sourced from PubChem (CID 23362510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).