ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate

C13H31F3O3S2Si — CID 159558603

IUPACethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate
SMILESCC(C)[SiH](C(C)C)C(C)C.CC(S)S.O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H22Si.C2HF3O2.C2H6S2.H2O/c1-7(2)10(8(3)4)9(5)6;3-2(4,5)1(6)7;1-2(3)4;/h7-10H,1-6H3;(H,6,7);2-4H,1H3;1H2
InChIKeyMGHUAQWFVMJEFI-UHFFFAOYSA-N
MW384.60 g/mol
LogP4.44
Rot. Bonds3

About ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate

ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate (PubChem CID 159558603) has the molecular formula C13H31F3O3S2Si and a molecular weight of 384.60 g/mol. Its IUPAC name is ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate.

Molecular Properties

Compound Nameethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate
PubChem CID159558603
Molecular FormulaC13H31F3O3S2Si
Molecular Weight384.60 g/mol
Exact Mass384.14
IUPAC Nameethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate
SMILESCC(C)[SiH](C(C)C)C(C)C.CC(S)S.O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H22Si.C2HF3O2.C2H6S2.H2O/c1-7(2)10(8(3)4)9(5)6;3-2(4,5)1(6)7;1-2(3)4;/h7-10H,1-6H3;(H,6,7);2-4H,1H3;1H2
InChIKeyMGHUAQWFVMJEFI-UHFFFAOYSA-N
XLogP4.44
TPSA68.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane-1,1-diol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate
CID 173053065
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
CID 22140680
CID 22140680
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate?
The IUPAC name of ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate (CID 159558603) is ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate.
What is the SMILES notation for ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate?
The canonical SMILES for ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate is CC(C)[SiH](C(C)C)C(C)C.CC(S)S.O.O=C(O)C(F)(F)F.
What is the InChIKey of ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate?
The InChIKey is MGHUAQWFVMJEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22Si.C2HF3O2.C2H6S2.H2O/c1-7(2)10(8(3)4)9(5)6;3-2(4,5)1(6)7;1-2(3)4;/h7-10H,1-6H3;(H,6,7);2-4H,1H3;1H2.
What are the key properties of ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate?
ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate has a molecular weight of 384.60 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-dithiol;2,2,2-trifluoroacetic acid;tri(propan-2-yl)silane;hydrate is sourced from PubChem (CID 159558603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).