5-pentyldodecane-1-thiol

C17H36S — CID 57231870

IUPAC5-pentyldodecane-1-thiol
SMILESCCCCCCCC(CCCCC)CCCCS
InChIInChI=1S/C17H36S/c1-3-5-7-8-10-14-17(13-9-6-4-2)15-11-12-16-18/h17-18H,3-16H2,1-2H3
InChIKeyYSAWMAICZQPODX-UHFFFAOYSA-N
MW272.54 g/mol
LogP6.64
Rot. Bonds14

About 5-pentyldodecane-1-thiol

5-pentyldodecane-1-thiol (PubChem CID 57231870) has the molecular formula C17H36S and a molecular weight of 272.54 g/mol. Its IUPAC name is 5-pentyldodecane-1-thiol.

Molecular Properties

Compound Name5-pentyldodecane-1-thiol
PubChem CID57231870
Molecular FormulaC17H36S
Molecular Weight272.54 g/mol
Exact Mass272.25
IUPAC Name5-pentyldodecane-1-thiol
SMILESCCCCCCCC(CCCCC)CCCCS
InChIInChI=1S/C17H36S/c1-3-5-7-8-10-14-17(13-9-6-4-2)15-11-12-16-18/h17-18H,3-16H2,1-2H3
InChIKeyYSAWMAICZQPODX-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.54
LogP ≤ 56.64
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-butyltetradecane-1-thiol
CID 57296634
3-nonylhexane-1,6-dithiol
CID 88810503
6-ethyltetradecane-1-thiol
CID 57128537
7-ethylpentadecane-1-thiol
CID 57129147
5-propyloctane-1-thiol
CID 141457624
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478

Frequently Asked Questions

What is the IUPAC name of 5-pentyldodecane-1-thiol?
The IUPAC name of 5-pentyldodecane-1-thiol (CID 57231870) is 5-pentyldodecane-1-thiol.
What is the SMILES notation for 5-pentyldodecane-1-thiol?
The canonical SMILES for 5-pentyldodecane-1-thiol is CCCCCCCC(CCCCC)CCCCS.
What is the InChIKey of 5-pentyldodecane-1-thiol?
The InChIKey is YSAWMAICZQPODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36S/c1-3-5-7-8-10-14-17(13-9-6-4-2)15-11-12-16-18/h17-18H,3-16H2,1-2H3.
What are the key properties of 5-pentyldodecane-1-thiol?
5-pentyldodecane-1-thiol has a molecular weight of 272.54 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyldodecane-1-thiol is sourced from PubChem (CID 57231870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).