1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol

C21H38S — CID 154732372

IUPAC1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol
SMILESCCCCCCCCCCCCCCCC(S)C1C=CC=C1
InChIInChI=1S/C21H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21(22)20-17-15-16-18-20/h15-18,20-22H,2-14,19H2,1H3
InChIKeyYHSWMNXGVSDGGN-UHFFFAOYSA-N
MW322.60 g/mol
LogP7.51
Rot. Bonds15

About 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol

1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol (PubChem CID 154732372) has the molecular formula C21H38S and a molecular weight of 322.60 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol
PubChem CID154732372
Molecular FormulaC21H38S
Molecular Weight322.60 g/mol
Exact Mass322.27
IUPAC Name1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol
SMILESCCCCCCCCCCCCCCCC(S)C1C=CC=C1
InChIInChI=1S/C21H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21(22)20-17-15-16-18-20/h15-18,20-22H,2-14,19H2,1H3
InChIKeyYHSWMNXGVSDGGN-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.60
LogP ≤ 57.51
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

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CID 150250657
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(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
1-iodononatriacontane-1-thiol
CID 87857448
tripentadecan-6-yl phosphite
CID 87207088
1-sulfanyloctan-1-ol
CID 21400591
1-iodooctane-1-thiol
CID 90280398
1-sulfanylheptan-1-ol
CID 10441848
phosphorous acid;tris(1-sulfanyldecan-1-ol)
CID 173449589

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
The IUPAC name of 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol (CID 154732372) is 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol is CCCCCCCCCCCCCCCC(S)C1C=CC=C1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
The InChIKey is YHSWMNXGVSDGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21(22)20-17-15-16-18-20/h15-18,20-22H,2-14,19H2,1H3.
What are the key properties of 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol has a molecular weight of 322.60 g/mol, XLogP of 7.51, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol is sourced from PubChem (CID 154732372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).