tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))

C38H66O12S6Sn2 — CID 159939737

IUPACtris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))
SMILESCCCC[Sn+3].CCCC[Sn+3].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-]
InChIInChI=1S/3C10H18O4S2.2C4H9.2Sn/c3*11-8(12)2-1-3-10(4-6-15,5-7-16)9(13)14;2*1-3-4-2;;/h3*15-16H,1-7H2,(H,11,12)(H,13,14);2*1,3-4H2,2H3;;/q;;;;;2*+3/p-6
InChIKeyOASJUCHKBICRDM-UHFFFAOYSA-H
MW1144.76 g/mol
LogP0.59
Rot. Bonds31

About tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))

tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)) (PubChem CID 159939737) has the molecular formula C38H66O12S6Sn2 and a molecular weight of 1144.76 g/mol. Its IUPAC name is tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)).

Molecular Properties

Compound Nametris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))
PubChem CID159939737
Molecular FormulaC38H66O12S6Sn2
Molecular Weight1144.76 g/mol
Exact Mass1146.09
IUPAC Nametris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))
SMILESCCCC[Sn+3].CCCC[Sn+3].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-]
InChIInChI=1S/3C10H18O4S2.2C4H9.2Sn/c3*11-8(12)2-1-3-10(4-6-15,5-7-16)9(13)14;2*1-3-4-2;;/h3*15-16H,1-7H2,(H,11,12)(H,13,14);2*1,3-4H2,2H3;;/q;;;;;2*+3/p-6
InChIKeyOASJUCHKBICRDM-UHFFFAOYSA-H
XLogP0.59
TPSA240.78 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.76
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

tris(butyltin(3+));nonakis(dodecanoate)
CID 173225324
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CID 173446918
butanoate;hexyltin(3+)
CID 160671705
calcium bis(2,2-diethylhexanoate)
CID 88636538
calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111
tetrakis(decanoate);osmium(4+)
CID 162078983
iodanium pentanoate
CID 87769963
azanium tris(pentanoate)
CID 21124108
barium(2+);bis(pentanoate)
CID 14619942
gallium tris(pentanoate)
CID 173230335

Frequently Asked Questions

What is the IUPAC name of tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))?
The IUPAC name of tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)) (CID 159939737) is tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)).
What is the SMILES notation for tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))?
The canonical SMILES for tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)) is CCCC[Sn+3].CCCC[Sn+3].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].O=C([O-])CCCC(CCS)(CCS)C(=O)[O-].
What is the InChIKey of tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))?
The InChIKey is OASJUCHKBICRDM-UHFFFAOYSA-H. The full InChI is InChI=1S/3C10H18O4S2.2C4H9.2Sn/c3*11-8(12)2-1-3-10(4-6-15,5-7-16)9(13)14;2*1-3-4-2;;/h3*15-16H,1-7H2,(H,11,12)(H,13,14);2*1,3-4H2,2H3;;/q;;;;;2*+3/p-6.
What are the key properties of tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+))?
tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)) has a molecular weight of 1144.76 g/mol, XLogP of 0.59, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-bis(2-sulfanylethyl)hexanedioate);bis(butyltin(3+)) is sourced from PubChem (CID 159939737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).