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

C21H38S — CID 101474090

IUPAC16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol
SMILESSCCCCCCCCCCCCCCCCC1C=CC=C1
InChIInChI=1S/C21H38S/c22-20-16-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-18-14-15-19-21/h14-15,18-19,21-22H,1-13,16-17,20H2
InChIKeyBATWREVRKFCWDL-UHFFFAOYSA-N
MW322.60 g/mol
LogP7.51
Rot. Bonds16

About 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol

16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol (PubChem CID 101474090) has the molecular formula C21H38S and a molecular weight of 322.60 g/mol. Its IUPAC name is 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol.

Molecular Properties

Compound Name16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol
PubChem CID101474090
Molecular FormulaC21H38S
Molecular Weight322.60 g/mol
Exact Mass322.27
IUPAC Name16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol
SMILESSCCCCCCCCCCCCCCCCC1C=CC=C1
InChIInChI=1S/C21H38S/c22-20-16-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-18-14-15-19-21/h14-15,18-19,21-22H,1-13,16-17,20H2
InChIKeyBATWREVRKFCWDL-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
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

5-undecylcyclopenta-1,3-diene
CID 141280590
5-(5-bromopentyl)cyclopenta-1,3-diene
CID 101201216
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
trichloro(3-cyclopenta-2,4-dien-1-ylpropyl)-λ4-sulfane
CID 130207728
octatriacontane-1,38-dithiol
CID 154319638
tetracosane-1,24-dithiol
CID 87293915
5-(4-methylpentyl)cyclopenta-1,3-diene
CID 157130017
nonane-1,9-dithiol;silver
CID 87575502
dichloro-(3-cyclopenta-2,4-dien-1-ylpropyl)-methylsilane
CID 123407802
4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol
CID 139775122
6-pentylcyclodeca-2,4,7,9-tetraen-1-one
CID 91465318
2-cyclopenta-2,4-dien-1-ylethyl-di(propan-2-yl)phosphane
CID 11986560

Frequently Asked Questions

What is the IUPAC name of 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
The IUPAC name of 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol (CID 101474090) is 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol.
What is the SMILES notation for 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
The canonical SMILES for 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol is SCCCCCCCCCCCCCCCCC1C=CC=C1.
What is the InChIKey of 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
The InChIKey is BATWREVRKFCWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38S/c22-20-16-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-18-14-15-19-21/h14-15,18-19,21-22H,1-13,16-17,20H2.
What are the key properties of 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol?
16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol has a molecular weight of 322.60 g/mol, XLogP of 7.51, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclopenta-2,4-dien-1-ylhexadecane-1-thiol is sourced from PubChem (CID 101474090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).