2-aminotridecane-5-thiol

C13H29NS — CID 90833565

IUPAC2-aminotridecane-5-thiol
SMILESCCCCCCCCC(S)CCC(C)N
InChIInChI=1S/C13H29NS/c1-3-4-5-6-7-8-9-13(15)11-10-12(2)14/h12-13,15H,3-11,14H2,1-2H3
InChIKeyCLLHCZLHUIRVKW-UHFFFAOYSA-N
MW231.45 g/mol
LogP4.16
Rot. Bonds10

About 2-aminotridecane-5-thiol

2-aminotridecane-5-thiol (PubChem CID 90833565) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 2-aminotridecane-5-thiol.

Molecular Properties

Compound Name2-aminotridecane-5-thiol
PubChem CID90833565
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name2-aminotridecane-5-thiol
SMILESCCCCCCCCC(S)CCC(C)N
InChIInChI=1S/C13H29NS/c1-3-4-5-6-7-8-9-13(15)11-10-12(2)14/h12-13,15H,3-11,14H2,1-2H3
InChIKeyCLLHCZLHUIRVKW-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecane-6-thiol
CID 18757094
(2S)-tetradecan-2-amine
CID 25021238
(2S)-tridecan-2-amine
CID 24884182
(2S)-nonadecan-2-amine
CID 94864909
tetradecan-2-amine;hydrobromide
CID 175070931
dodecan-2-amine;hydrochloride
CID 86195878
1-aminooctacosane-10-thiol
CID 123711859
1-aminoundecane-6-thiol
CID 175712027
nonadecane-2,14-diamine
CID 89095951
tetratriacontane-1,17-dithiol
CID 57207387
1-aminotetradecane-2-thiol
CID 151563194
6-methylnonadecan-2-amine
CID 54497673

Frequently Asked Questions

What is the IUPAC name of 2-aminotridecane-5-thiol?
The IUPAC name of 2-aminotridecane-5-thiol (CID 90833565) is 2-aminotridecane-5-thiol.
What is the SMILES notation for 2-aminotridecane-5-thiol?
The canonical SMILES for 2-aminotridecane-5-thiol is CCCCCCCCC(S)CCC(C)N.
What is the InChIKey of 2-aminotridecane-5-thiol?
The InChIKey is CLLHCZLHUIRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-3-4-5-6-7-8-9-13(15)11-10-12(2)14/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of 2-aminotridecane-5-thiol?
2-aminotridecane-5-thiol has a molecular weight of 231.45 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminotridecane-5-thiol is sourced from PubChem (CID 90833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).