bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane

C23H52N2O7S2Si — CID 174555694

IUPACbis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane
SMILESCCCCCCCCCCCC(=O)O.CCC[Si](OCC)(OCC)OCC.NC(=O)S.NC(=O)S
InChIInChI=1S/C12H24O2.C9H22O3Si.2CH3NOS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-5-9-13(10-6-2,11-7-3)12-8-4;2*2-1(3)4/h2-11H2,1H3,(H,13,14);5-9H2,1-4H3;2*(H3,2,3,4)
InChIKeyRGDCRMBICNFZPP-UHFFFAOYSA-N
MW560.90 g/mol
LogP6.43
Rot. Bonds18

About bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane

bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane (PubChem CID 174555694) has the molecular formula C23H52N2O7S2Si and a molecular weight of 560.90 g/mol. Its IUPAC name is bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane.

Molecular Properties

Compound Namebis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane
PubChem CID174555694
Molecular FormulaC23H52N2O7S2Si
Molecular Weight560.90 g/mol
Exact Mass560.30
IUPAC Namebis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane
SMILESCCCCCCCCCCCC(=O)O.CCC[Si](OCC)(OCC)OCC.NC(=O)S.NC(=O)S
InChIInChI=1S/C12H24O2.C9H22O3Si.2CH3NOS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-5-9-13(10-6-2,11-7-3)12-8-4;2*2-1(3)4/h2-11H2,1H3,(H,13,14);5-9H2,1-4H3;2*(H3,2,3,4)
InChIKeyRGDCRMBICNFZPP-UHFFFAOYSA-N
XLogP6.43
TPSA151.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87687022
11-triethoxysilylundecanoic acid
CID 22725829
18-triethoxysilyloctadecanoic acid
CID 87685990
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378
(Z)-octadec-9-enoic acid;3-triethoxysilylpropan-1-amine
CID 175228614
carbamic acid;docosanoic acid
CID 170310073
dodecanamide;hexanoic acid
CID 19807771
dodecanamide;dodecanoic acid
CID 23079031
azane;carbamic acid;hexadecanoic acid
CID 174832395
decanoic acid
CID 173247116
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane?
The IUPAC name of bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane (CID 174555694) is bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane.
What is the SMILES notation for bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane?
The canonical SMILES for bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane is CCCCCCCCCCCC(=O)O.CCC[Si](OCC)(OCC)OCC.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane?
The InChIKey is RGDCRMBICNFZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C9H22O3Si.2CH3NOS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-5-9-13(10-6-2,11-7-3)12-8-4;2*2-1(3)4/h2-11H2,1H3,(H,13,14);5-9H2,1-4H3;2*(H3,2,3,4).
What are the key properties of bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane?
bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane has a molecular weight of 560.90 g/mol, XLogP of 6.43, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane is sourced from PubChem (CID 174555694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).