CID 174276018

C12H26O4S2 — CID 174276018

IUPAC—
SMILESCC(C)(C)CC(=O)O.CC(C)(C)CC(=O)O.SS
InChIInChI=1S/2C6H12O2.H2S2/c2*1-6(2,3)4-5(7)8;1-2/h2*4H2,1-3H3,(H,7,8);1-2H
InChIKeyLOUFWUZOSDQSOM-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.78
Rot. Bonds2

About CID 174276018

CID 174276018 (PubChem CID 174276018) has the molecular formula C12H26O4S2 and a molecular weight of 298.47 g/mol.

Molecular Properties

Compound NameCID 174276018
PubChem CID174276018
Molecular FormulaC12H26O4S2
Molecular Weight298.47 g/mol
Exact Mass298.13
IUPAC Name—
SMILESCC(C)(C)CC(=O)O.CC(C)(C)CC(=O)O.SS
InChIInChI=1S/2C6H12O2.H2S2/c2*1-6(2,3)4-5(7)8;1-2/h2*4H2,1-3H3,(H,7,8);1-2H
InChIKeyLOUFWUZOSDQSOM-UHFFFAOYSA-N
XLogP3.78
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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bis(3,3-dimethylbutanoic acid);hydrochloride
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3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
CID 141341505
manganese;3,3,5,5-tetramethylhexanoic acid
CID 139596893
3-chloro-3-methylpentanoic acid
CID 13378180
3,3-dichlorobutanoic acid
CID 56997062
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane
CID 160782233
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
CID 54669581
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
1-amino-4,4-dimethylpentan-2-one
CID 54132585

Frequently Asked Questions

What is the IUPAC name of CID 174276018?
The IUPAC name of CID 174276018 (CID 174276018) is not available.
What is the SMILES notation for CID 174276018?
The canonical SMILES for CID 174276018 is CC(C)(C)CC(=O)O.CC(C)(C)CC(=O)O.SS.
What is the InChIKey of CID 174276018?
The InChIKey is LOUFWUZOSDQSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2.H2S2/c2*1-6(2,3)4-5(7)8;1-2/h2*4H2,1-3H3,(H,7,8);1-2H.
What are the key properties of CID 174276018?
CID 174276018 has a molecular weight of 298.47 g/mol, XLogP of 3.78, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174276018 is sourced from PubChem (CID 174276018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).