5-butyltetradecane-1-thiol

C18H38S — CID 57296634

IUPAC5-butyltetradecane-1-thiol
SMILESCCCCCCCCCC(CCCC)CCCCS
InChIInChI=1S/C18H38S/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)16-12-13-17-19/h18-19H,3-17H2,1-2H3
InChIKeyOPXJRLXBLNUWSI-UHFFFAOYSA-N
MW286.57 g/mol
LogP7.03
Rot. Bonds15

About 5-butyltetradecane-1-thiol

5-butyltetradecane-1-thiol (PubChem CID 57296634) has the molecular formula C18H38S and a molecular weight of 286.57 g/mol. Its IUPAC name is 5-butyltetradecane-1-thiol.

Molecular Properties

Compound Name5-butyltetradecane-1-thiol
PubChem CID57296634
Molecular FormulaC18H38S
Molecular Weight286.57 g/mol
Exact Mass286.27
IUPAC Name5-butyltetradecane-1-thiol
SMILESCCCCCCCCCC(CCCC)CCCCS
InChIInChI=1S/C18H38S/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)16-12-13-17-19/h18-19H,3-17H2,1-2H3
InChIKeyOPXJRLXBLNUWSI-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.57
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5-pentyldodecane-1-thiol
CID 57231870
3-nonylhexane-1,6-dithiol
CID 88810503
6-ethyltetradecane-1-thiol
CID 57128537
7-ethylpentadecane-1-thiol
CID 57129147
6-butylhenicosane
CID 91802566
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
5-propyloctane-1-thiol
CID 141457624
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
11-pentylheptacosane
CID 91575569

Frequently Asked Questions

What is the IUPAC name of 5-butyltetradecane-1-thiol?
The IUPAC name of 5-butyltetradecane-1-thiol (CID 57296634) is 5-butyltetradecane-1-thiol.
What is the SMILES notation for 5-butyltetradecane-1-thiol?
The canonical SMILES for 5-butyltetradecane-1-thiol is CCCCCCCCCC(CCCC)CCCCS.
What is the InChIKey of 5-butyltetradecane-1-thiol?
The InChIKey is OPXJRLXBLNUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38S/c1-3-5-7-8-9-10-11-15-18(14-6-4-2)16-12-13-17-19/h18-19H,3-17H2,1-2H3.
What are the key properties of 5-butyltetradecane-1-thiol?
5-butyltetradecane-1-thiol has a molecular weight of 286.57 g/mol, XLogP of 7.03, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyltetradecane-1-thiol is sourced from PubChem (CID 57296634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).