cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)

C14H28O6S2 — CID 87478932

IUPACcyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)
SMILESCC(S)CC(=O)O.CC(S)CC(=O)O.OC1(O)CCCCC1
InChIInChI=1S/C6H12O2.2C4H8O2S/c7-6(8)4-2-1-3-5-6;2*1-3(7)2-4(5)6/h7-8H,1-5H2;2*3,7H,2H2,1H3,(H,5,6)
InChIKeyRFSBKKWZZRDREP-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.19
Rot. Bonds4

About cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)

cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid) (PubChem CID 87478932) has the molecular formula C14H28O6S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid).

Molecular Properties

Compound Namecyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)
PubChem CID87478932
Molecular FormulaC14H28O6S2
Molecular Weight356.51 g/mol
Exact Mass356.13
IUPAC Namecyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)
SMILESCC(S)CC(=O)O.CC(S)CC(=O)O.OC1(O)CCCCC1
InChIInChI=1S/C6H12O2.2C4H8O2S/c7-6(8)4-2-1-3-5-6;2*1-3(7)2-4(5)6/h7-8H,1-5H2;2*3,7H,2H2,1H3,(H,5,6)
InChIKeyRFSBKKWZZRDREP-UHFFFAOYSA-N
XLogP2.19
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;tris(3-sulfanylbutanoic acid)
CID 175745921
cyclohexane-1,1-diol;methanol
CID 159463727
cyclononane-1,1-diol
CID 23151649
cyclopentadecane-1,1-diol
CID 90867480
1-(3-sulfanylbutyl)cyclopentan-1-ol
CID 138752508
2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306906
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
3-(2-azaspiro[3.6]decan-2-yl)butanoic acid
CID 79686841
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
CID 107034279
[1-(hydroxymethyl)cyclohexyl]methanol;oxalic acid
CID 175865144
N-(1-methylcyclohexyl)-2-sulfanylpropanamide
CID 107027312
(2R)-2-[[2-(1-hydroxycyclohexyl)acetyl]amino]-N-methylpropanamide
CID 111825842

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)?
The IUPAC name of cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid) (CID 87478932) is cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid).
What is the SMILES notation for cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)?
The canonical SMILES for cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid) is CC(S)CC(=O)O.CC(S)CC(=O)O.OC1(O)CCCCC1.
What is the InChIKey of cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)?
The InChIKey is RFSBKKWZZRDREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.2C4H8O2S/c7-6(8)4-2-1-3-5-6;2*1-3(7)2-4(5)6/h7-8H,1-5H2;2*3,7H,2H2,1H3,(H,5,6).
What are the key properties of cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)?
cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid) has a molecular weight of 356.51 g/mol, XLogP of 2.19, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid) is sourced from PubChem (CID 87478932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).