2,2-bis(butylsulfanyl)dodecanoic acid

C20H40O2S2 — CID 88667965

IUPAC2,2-bis(butylsulfanyl)dodecanoic acid
SMILESCCCCCCCCCCC(SCCCC)(SCCCC)C(=O)O
InChIInChI=1S/C20H40O2S2/c1-4-7-10-11-12-13-14-15-16-20(19(21)22,23-17-8-5-2)24-18-9-6-3/h4-18H2,1-3H3,(H,21,22)
InChIKeyHGCKKFDTCRTMJY-UHFFFAOYSA-N
MW376.67 g/mol
LogP7.36
Rot. Bonds18

About 2,2-bis(butylsulfanyl)dodecanoic acid

2,2-bis(butylsulfanyl)dodecanoic acid (PubChem CID 88667965) has the molecular formula C20H40O2S2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 2,2-bis(butylsulfanyl)dodecanoic acid.

Molecular Properties

Compound Name2,2-bis(butylsulfanyl)dodecanoic acid
PubChem CID88667965
Molecular FormulaC20H40O2S2
Molecular Weight376.67 g/mol
Exact Mass376.25
IUPAC Name2,2-bis(butylsulfanyl)dodecanoic acid
SMILESCCCCCCCCCCC(SCCCC)(SCCCC)C(=O)O
InChIInChI=1S/C20H40O2S2/c1-4-7-10-11-12-13-14-15-16-20(19(21)22,23-17-8-5-2)24-18-9-6-3/h4-18H2,1-3H3,(H,21,22)
InChIKeyHGCKKFDTCRTMJY-UHFFFAOYSA-N
XLogP7.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(butylsulfanyl)dodecanoic acid?
The IUPAC name of 2,2-bis(butylsulfanyl)dodecanoic acid (CID 88667965) is 2,2-bis(butylsulfanyl)dodecanoic acid.
What is the SMILES notation for 2,2-bis(butylsulfanyl)dodecanoic acid?
The canonical SMILES for 2,2-bis(butylsulfanyl)dodecanoic acid is CCCCCCCCCCC(SCCCC)(SCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(butylsulfanyl)dodecanoic acid?
The InChIKey is HGCKKFDTCRTMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S2/c1-4-7-10-11-12-13-14-15-16-20(19(21)22,23-17-8-5-2)24-18-9-6-3/h4-18H2,1-3H3,(H,21,22).
What are the key properties of 2,2-bis(butylsulfanyl)dodecanoic acid?
2,2-bis(butylsulfanyl)dodecanoic acid has a molecular weight of 376.67 g/mol, XLogP of 7.36, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(butylsulfanyl)dodecanoic acid is sourced from PubChem (CID 88667965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).