bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)

C12H22O6S2Sn — CID 160752654

IUPACbis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)
SMILESCC(=O)CC[Sn]CCC(C)=O.O=C(O)CS.O=C(O)CS
InChIInChI=1S/2C4H7O.2C2H4O2S.Sn/c2*1-3-4(2)5;2*3-2(4)1-5;/h2*1,3H2,2H3;2*5H,1H2,(H,3,4);
InChIKeyRXAJRDGFQSVPKJ-UHFFFAOYSA-N
MW445.15 g/mol
LogP1.49
Rot. Bonds8

About bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)

bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid) (PubChem CID 160752654) has the molecular formula C12H22O6S2Sn and a molecular weight of 445.15 g/mol. Its IUPAC name is bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Namebis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)
PubChem CID160752654
Molecular FormulaC12H22O6S2Sn
Molecular Weight445.15 g/mol
Exact Mass445.99
IUPAC Namebis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)
SMILESCC(=O)CC[Sn]CCC(C)=O.O=C(O)CS.O=C(O)CS
InChIInChI=1S/2C4H7O.2C2H4O2S.Sn/c2*1-3-4(2)5;2*3-2(4)1-5;/h2*1,3H2,2H3;2*5H,1H2,(H,3,4);
InChIKeyRXAJRDGFQSVPKJ-UHFFFAOYSA-N
XLogP1.49
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.15
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

bis(3-methoxy-3-oxopropyl)tin;bis(2-sulfanylacetic acid)
CID 161196801
ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
CID 174753066
CID 57473469
CID 57473469
cobalt;2-sulfanylacetic acid
CID 88801503
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
acetic acid;azane;carbamic acid;2-sulfanylacetic acid
CID 175733509
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
strontium;hydride;2-sulfanylacetic acid
CID 173001383
hexane-2,5-dione
CID 8035
4-oxopentanoic acid;zinc
CID 87190982

Frequently Asked Questions

What is the IUPAC name of bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)?
The IUPAC name of bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid) (CID 160752654) is bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid).
What is the SMILES notation for bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)?
The canonical SMILES for bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid) is CC(=O)CC[Sn]CCC(C)=O.O=C(O)CS.O=C(O)CS.
What is the InChIKey of bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)?
The InChIKey is RXAJRDGFQSVPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7O.2C2H4O2S.Sn/c2*1-3-4(2)5;2*3-2(4)1-5;/h2*1,3H2,2H3;2*5H,1H2,(H,3,4);.
What are the key properties of bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid)?
bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid) has a molecular weight of 445.15 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxobutyl)tin;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 160752654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).