8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol

C30H46S4 — CID 173459751

IUPAC8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol
SMILESSCCCCCCC(S)C(CCCCCCS)(c1ccccc1)C(CCCS)c1ccccc1
InChIInChI=1S/C30H46S4/c31-23-13-3-1-11-21-29(34)30(22-12-2-4-14-24-32,27-18-9-6-10-19-27)28(20-15-25-33)26-16-7-5-8-17-26/h5-10,16-19,28-29,31-34H,1-4,11-15,20-25H2
InChIKeyMGOFKGCVRPEAGR-UHFFFAOYSA-N
MW534.97 g/mol
LogP9.48
Rot. Bonds19

About 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol

8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol (PubChem CID 173459751) has the molecular formula C30H46S4 and a molecular weight of 534.97 g/mol. Its IUPAC name is 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol.

Molecular Properties

Compound Name8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol
PubChem CID173459751
Molecular FormulaC30H46S4
Molecular Weight534.97 g/mol
Exact Mass534.25
IUPAC Name8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol
SMILESSCCCCCCC(S)C(CCCCCCS)(c1ccccc1)C(CCCS)c1ccccc1
InChIInChI=1S/C30H46S4/c31-23-13-3-1-11-21-29(34)30(22-12-2-4-14-24-32,27-18-9-6-10-19-27)28(20-15-25-33)26-16-7-5-8-17-26/h5-10,16-19,28-29,31-34H,1-4,11-15,20-25H2
InChIKeyMGOFKGCVRPEAGR-UHFFFAOYSA-N
XLogP9.48
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 59.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 173459662
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(1-chloro-1,1-diphenyldocosan-2-yl)benzene
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1,1,2-triphenylhexadecylphosphane;hydrochloride
CID 118389380
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
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2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
5-phenyl-4-propylpentadecan-4-amine;hydrochloride
CID 173426858
2,2-dichloroundecan-3-ylbenzene
CID 151571814
1,1,2-triphenyloctoxyboronic acid
CID 70257152
(10-fluoro-11-phenylhexacosan-10-yl)-trimethoxysilane
CID 175062399
2,2-dimethoxyundecan-3-ylbenzene
CID 152553562

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol?
The IUPAC name of 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol (CID 173459751) is 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol.
What is the SMILES notation for 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol?
The canonical SMILES for 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol is SCCCCCCC(S)C(CCCCCCS)(c1ccccc1)C(CCCS)c1ccccc1.
What is the InChIKey of 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol?
The InChIKey is MGOFKGCVRPEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46S4/c31-23-13-3-1-11-21-29(34)30(22-12-2-4-14-24-32,27-18-9-6-10-19-27)28(20-15-25-33)26-16-7-5-8-17-26/h5-10,16-19,28-29,31-34H,1-4,11-15,20-25H2.
What are the key properties of 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol?
8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol has a molecular weight of 534.97 g/mol, XLogP of 9.48, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-8-(1-phenyl-4-sulfanylbutyl)tetradecane-1,7,14-trithiol is sourced from PubChem (CID 173459751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).