ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)

C16H36O7S2 — CID 174646492

IUPACethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
SMILESCC(C)CCOCCC(C)C.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C10H22O.2C2H4O2S.C2H6O2/c1-9(2)5-7-11-8-6-10(3)4;2*3-2(4)1-5;3-1-2-4/h9-10H,5-8H2,1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyKCSSBGHDZUTWKV-UHFFFAOYSA-N
MW404.59 g/mol
LogP2.07
Rot. Bonds9

About ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)

ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid) (PubChem CID 174646492) has the molecular formula C16H36O7S2 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
PubChem CID174646492
Molecular FormulaC16H36O7S2
Molecular Weight404.59 g/mol
Exact Mass404.19
IUPAC Nameethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
SMILESCC(C)CCOCCC(C)C.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C10H22O.2C2H4O2S.C2H6O2/c1-9(2)5-7-11-8-6-10(3)4;2*3-2(4)1-5;3-1-2-4/h9-10H,5-8H2,1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyKCSSBGHDZUTWKV-UHFFFAOYSA-N
XLogP2.07
TPSA124.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

2-[2-(3-methylbutoxy)ethoxy]acetic acid
CID 112692943
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
1-dodecoxydodecane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174769515
3-methyl-5-(3-methylbutoxy)pentan-1-ol
CID 175419850
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749078
2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174496086
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
2-[methyl-[2-(3-methylbutoxy)ethyl]amino]acetic acid
CID 61484389

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid) (CID 174646492) is ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid) is CC(C)CCOCCC(C)C.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)?
The InChIKey is KCSSBGHDZUTWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.2C2H4O2S.C2H6O2/c1-9(2)5-7-11-8-6-10(3)4;2*3-2(4)1-5;3-1-2-4/h9-10H,5-8H2,1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)?
ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid) has a molecular weight of 404.59 g/mol, XLogP of 2.07, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174646492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).