dodecyl 3,3-bis(sulfanyl)pentadecanoate

C27H54O2S2 — CID 57162030

IUPACdodecyl 3,3-bis(sulfanyl)pentadecanoate
SMILESCCCCCCCCCCCCOC(=O)CC(S)(S)CCCCCCCCCCCC
InChIInChI=1S/C27H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27(30,31)25-26(28)29-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-25H2,1-2H3
InChIKeyBPHSXGOZRLCJPN-UHFFFAOYSA-N
MW474.86 g/mol
LogP9.71
Rot. Bonds24

About dodecyl 3,3-bis(sulfanyl)pentadecanoate

dodecyl 3,3-bis(sulfanyl)pentadecanoate (PubChem CID 57162030) has the molecular formula C27H54O2S2 and a molecular weight of 474.86 g/mol. Its IUPAC name is dodecyl 3,3-bis(sulfanyl)pentadecanoate.

Molecular Properties

Compound Namedodecyl 3,3-bis(sulfanyl)pentadecanoate
PubChem CID57162030
Molecular FormulaC27H54O2S2
Molecular Weight474.86 g/mol
Exact Mass474.36
IUPAC Namedodecyl 3,3-bis(sulfanyl)pentadecanoate
SMILESCCCCCCCCCCCCOC(=O)CC(S)(S)CCCCCCCCCCCC
InChIInChI=1S/C27H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27(30,31)25-26(28)29-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-25H2,1-2H3
InChIKeyBPHSXGOZRLCJPN-UHFFFAOYSA-N
XLogP9.71
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.86
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentyl 3-amino-3-methylbutanoate
CID 64701395
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
triacontyl 2-sulfanylacetate
CID 54050148
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 6,6-dimethylheptanoate
CID 141285002
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
octyl 3,3,4-trimethylpentanoate
CID 174270900
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,3-bis(sulfanyl)pentadecanoate?
The IUPAC name of dodecyl 3,3-bis(sulfanyl)pentadecanoate (CID 57162030) is dodecyl 3,3-bis(sulfanyl)pentadecanoate.
What is the SMILES notation for dodecyl 3,3-bis(sulfanyl)pentadecanoate?
The canonical SMILES for dodecyl 3,3-bis(sulfanyl)pentadecanoate is CCCCCCCCCCCCOC(=O)CC(S)(S)CCCCCCCCCCCC.
What is the InChIKey of dodecyl 3,3-bis(sulfanyl)pentadecanoate?
The InChIKey is BPHSXGOZRLCJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27(30,31)25-26(28)29-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-25H2,1-2H3.
What are the key properties of dodecyl 3,3-bis(sulfanyl)pentadecanoate?
dodecyl 3,3-bis(sulfanyl)pentadecanoate has a molecular weight of 474.86 g/mol, XLogP of 9.71, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,3-bis(sulfanyl)pentadecanoate is sourced from PubChem (CID 57162030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).