CID 87593749

C12H29N2O4S2Si — CID 87593749

IUPAC—
SMILESCCCCCOC(N)=S.CCO[Si](C)OCC.NC(=O)S
InChIInChI=1S/C6H13NOS.C5H13O2Si.CH3NOS/c1-2-3-4-5-8-6(7)9;1-4-6-8(3)7-5-2;2-1(3)4/h2-5H2,1H3,(H2,7,9);4-5H2,1-3H3;(H3,2,3,4)
InChIKeyAIBOHFHFAZHWRU-UHFFFAOYSA-N
MW357.59 g/mol
LogP2.61
Rot. Bonds8

About CID 87593749

CID 87593749 (PubChem CID 87593749) has the molecular formula C12H29N2O4S2Si and a molecular weight of 357.59 g/mol.

Molecular Properties

Compound NameCID 87593749
PubChem CID87593749
Molecular FormulaC12H29N2O4S2Si
Molecular Weight357.59 g/mol
Exact Mass357.13
IUPAC Name—
SMILESCCCCCOC(N)=S.CCO[Si](C)OCC.NC(=O)S
InChIInChI=1S/C6H13NOS.C5H13O2Si.CH3NOS/c1-2-3-4-5-8-6(7)9;1-4-6-8(3)7-5-2;2-1(3)4/h2-5H2,1H3,(H2,7,9);4-5H2,1-3H3;(H3,2,3,4)
InChIKeyAIBOHFHFAZHWRU-UHFFFAOYSA-N
XLogP2.61
TPSA96.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
O-pentyl carbamothioate;phosphenous acid
CID 174969907
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 87972145
CID 87972145
O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915
octacosyl carbamate
CID 160925840
ethane;pentyl carbamate
CID 142339635
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356

Frequently Asked Questions

What is the IUPAC name of CID 87593749?
The IUPAC name of CID 87593749 (CID 87593749) is not available.
What is the SMILES notation for CID 87593749?
The canonical SMILES for CID 87593749 is CCCCCOC(N)=S.CCO[Si](C)OCC.NC(=O)S.
What is the InChIKey of CID 87593749?
The InChIKey is AIBOHFHFAZHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS.C5H13O2Si.CH3NOS/c1-2-3-4-5-8-6(7)9;1-4-6-8(3)7-5-2;2-1(3)4/h2-5H2,1H3,(H2,7,9);4-5H2,1-3H3;(H3,2,3,4).
What are the key properties of CID 87593749?
CID 87593749 has a molecular weight of 357.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87593749 is sourced from PubChem (CID 87593749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).