bis(butane-1-thiol);bis(3-methylbutanoic acid)

C18H40O4S2 — CID 174258141

IUPACbis(butane-1-thiol);bis(3-methylbutanoic acid)
SMILESCC(C)CC(=O)O.CC(C)CC(=O)O.CCCCS.CCCCS
InChIInChI=1S/2C5H10O2.2C4H10S/c2*1-4(2)3-5(6)7;2*1-2-3-4-5/h2*4H,3H2,1-2H3,(H,6,7);2*5H,2-4H2,1H3
InChIKeyZDUMKLUZVFTAOC-UHFFFAOYSA-N
MW384.65 g/mol
LogP5.67
Rot. Bonds8

About bis(butane-1-thiol);bis(3-methylbutanoic acid)

bis(butane-1-thiol);bis(3-methylbutanoic acid) (PubChem CID 174258141) has the molecular formula C18H40O4S2 and a molecular weight of 384.65 g/mol. Its IUPAC name is bis(butane-1-thiol);bis(3-methylbutanoic acid).

Molecular Properties

Compound Namebis(butane-1-thiol);bis(3-methylbutanoic acid)
PubChem CID174258141
Molecular FormulaC18H40O4S2
Molecular Weight384.65 g/mol
Exact Mass384.24
IUPAC Namebis(butane-1-thiol);bis(3-methylbutanoic acid)
SMILESCC(C)CC(=O)O.CC(C)CC(=O)O.CCCCS.CCCCS
InChIInChI=1S/2C5H10O2.2C4H10S/c2*1-4(2)3-5(6)7;2*1-2-3-4-5/h2*4H,3H2,1-2H3,(H,6,7);2*5H,2-4H2,1H3
InChIKeyZDUMKLUZVFTAOC-UHFFFAOYSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanoic acid;pentanoic acid
CID 87150377
3-methylbutanoic acid
CID 20849036
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
butane-1-thiol;carbamic acid
CID 161225293
hydrazine;3-methylbutanoic acid
CID 175217584
propanoic acid;tetradecane-1-thiol
CID 174688492
heptylbenzene;3-methylbutanoic acid
CID 155109045
3-methyloctanoic acid
CID 5312327
2-methylhexadecan-4-one
CID 63411798
butane-1-thiol;hydrofluoride
CID 161154336
butane-1-thiol;silane
CID 157290532

Frequently Asked Questions

What is the IUPAC name of bis(butane-1-thiol);bis(3-methylbutanoic acid)?
The IUPAC name of bis(butane-1-thiol);bis(3-methylbutanoic acid) (CID 174258141) is bis(butane-1-thiol);bis(3-methylbutanoic acid).
What is the SMILES notation for bis(butane-1-thiol);bis(3-methylbutanoic acid)?
The canonical SMILES for bis(butane-1-thiol);bis(3-methylbutanoic acid) is CC(C)CC(=O)O.CC(C)CC(=O)O.CCCCS.CCCCS.
What is the InChIKey of bis(butane-1-thiol);bis(3-methylbutanoic acid)?
The InChIKey is ZDUMKLUZVFTAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O2.2C4H10S/c2*1-4(2)3-5(6)7;2*1-2-3-4-5/h2*4H,3H2,1-2H3,(H,6,7);2*5H,2-4H2,1H3.
What are the key properties of bis(butane-1-thiol);bis(3-methylbutanoic acid)?
bis(butane-1-thiol);bis(3-methylbutanoic acid) has a molecular weight of 384.65 g/mol, XLogP of 5.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1-thiol);bis(3-methylbutanoic acid) is sourced from PubChem (CID 174258141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).