13-pentylnonacosane-12,13,14-trithiol

C34H70S3 — CID 91027429

IUPAC13-pentylnonacosane-12,13,14-trithiol
SMILESCCCCCCCCCCCCCCCC(S)C(S)(CCCCC)C(S)CCCCCCCCCCC
InChIInChI=1S/C34H70S3/c1-4-7-10-12-14-16-17-18-19-21-23-25-27-30-33(36)34(37,31-28-9-6-3)32(35)29-26-24-22-20-15-13-11-8-5-2/h32-33,35-37H,4-31H2,1-3H3
InChIKeyWYKIYUOYZNMRLW-UHFFFAOYSA-N
MW575.14 g/mol
LogP13.23
Rot. Bonds30

About 13-pentylnonacosane-12,13,14-trithiol

13-pentylnonacosane-12,13,14-trithiol (PubChem CID 91027429) has the molecular formula C34H70S3 and a molecular weight of 575.14 g/mol. Its IUPAC name is 13-pentylnonacosane-12,13,14-trithiol.

Molecular Properties

Compound Name13-pentylnonacosane-12,13,14-trithiol
PubChem CID91027429
Molecular FormulaC34H70S3
Molecular Weight575.14 g/mol
Exact Mass574.46
IUPAC Name13-pentylnonacosane-12,13,14-trithiol
SMILESCCCCCCCCCCCCCCCC(S)C(S)(CCCCC)C(S)CCCCCCCCCCC
InChIInChI=1S/C34H70S3/c1-4-7-10-12-14-16-17-18-19-21-23-25-27-30-33(36)34(37,31-28-9-6-3)32(35)29-26-24-22-20-15-13-11-8-5-2/h32-33,35-37H,4-31H2,1-3H3
InChIKeyWYKIYUOYZNMRLW-UHFFFAOYSA-N
XLogP13.23
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.14
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 150142585
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CID 57048669
tetradecane-6,6-dithiol
CID 54417735
dodecane-6-thiol
CID 18757094
hexacosane-11,11-dithiol
CID 91479109
docosane-10,11-dithiol
CID 123269259
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
decane-1,2-dithiol
CID 11229528
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
(6R,7R)-dodecane-6,7-dithiol
CID 97050337

Frequently Asked Questions

What is the IUPAC name of 13-pentylnonacosane-12,13,14-trithiol?
The IUPAC name of 13-pentylnonacosane-12,13,14-trithiol (CID 91027429) is 13-pentylnonacosane-12,13,14-trithiol.
What is the SMILES notation for 13-pentylnonacosane-12,13,14-trithiol?
The canonical SMILES for 13-pentylnonacosane-12,13,14-trithiol is CCCCCCCCCCCCCCCC(S)C(S)(CCCCC)C(S)CCCCCCCCCCC.
What is the InChIKey of 13-pentylnonacosane-12,13,14-trithiol?
The InChIKey is WYKIYUOYZNMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70S3/c1-4-7-10-12-14-16-17-18-19-21-23-25-27-30-33(36)34(37,31-28-9-6-3)32(35)29-26-24-22-20-15-13-11-8-5-2/h32-33,35-37H,4-31H2,1-3H3.
What are the key properties of 13-pentylnonacosane-12,13,14-trithiol?
13-pentylnonacosane-12,13,14-trithiol has a molecular weight of 575.14 g/mol, XLogP of 13.23, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-pentylnonacosane-12,13,14-trithiol is sourced from PubChem (CID 91027429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).