CID 167490824

C12H25NO4S2-2 — CID 167490824

IUPAC—
SMILESC=[S-](=O)N(C)CC(C)(C)COCC(C)(C)CS(=O)[O-]
InChIInChI=1S/C12H26NO4S2/c1-11(2,7-13(5)18(6)14)8-17-9-12(3,4)10-19(15)16/h6-10H2,1-5H3,(H,15,16)/q-1/p-1
InChIKeySNICVAKIOJGPOP-UHFFFAOYSA-M
MW311.47 g/mol
LogP1.18
Rot. Bonds9

About CID 167490824

CID 167490824 (PubChem CID 167490824) has the molecular formula C12H25NO4S2-2 and a molecular weight of 311.47 g/mol.

Molecular Properties

Compound NameCID 167490824
PubChem CID167490824
Molecular FormulaC12H25NO4S2-2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name—
SMILESC=[S-](=O)N(C)CC(C)(C)COCC(C)(C)CS(=O)[O-]
InChIInChI=1S/C12H26NO4S2/c1-11(2,7-13(5)18(6)14)8-17-9-12(3,4)10-19(15)16/h6-10H2,1-5H3,(H,15,16)/q-1/p-1
InChIKeySNICVAKIOJGPOP-UHFFFAOYSA-M
XLogP1.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167490824?
The IUPAC name of CID 167490824 (CID 167490824) is not available.
What is the SMILES notation for CID 167490824?
The canonical SMILES for CID 167490824 is C=[S-](=O)N(C)CC(C)(C)COCC(C)(C)CS(=O)[O-].
What is the InChIKey of CID 167490824?
The InChIKey is SNICVAKIOJGPOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO4S2/c1-11(2,7-13(5)18(6)14)8-17-9-12(3,4)10-19(15)16/h6-10H2,1-5H3,(H,15,16)/q-1/p-1.
What are the key properties of CID 167490824?
CID 167490824 has a molecular weight of 311.47 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167490824 is sourced from PubChem (CID 167490824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).