CID 163934129

C12H21O4S- — CID 163934129

IUPAC—
SMILESC=[S-](=C/C)\CC1OC(OC)C2OC(C)(C)OC12
InChIInChI=1S/C12H21O4S/c1-6-17(5)7-8-9-10(11(13-4)14-8)16-12(2,3)15-9/h6,8-11H,5,7H2,1-4H3/q-1
InChIKeyKYYXVNIDFNWTNI-UHFFFAOYSA-N
MW261.36 g/mol
LogP0.75
Rot. Bonds3

About CID 163934129

CID 163934129 (PubChem CID 163934129) has the molecular formula C12H21O4S- and a molecular weight of 261.36 g/mol.

Molecular Properties

Compound NameCID 163934129
PubChem CID163934129
Molecular FormulaC12H21O4S-
Molecular Weight261.36 g/mol
Exact Mass261.12
IUPAC Name—
SMILESC=[S-](=C/C)\CC1OC(OC)C2OC(C)(C)OC12
InChIInChI=1S/C12H21O4S/c1-6-17(5)7-8-9-10(11(13-4)14-8)16-12(2,3)15-9/h6,8-11H,5,7H2,1-4H3/q-1
InChIKeyKYYXVNIDFNWTNI-UHFFFAOYSA-N
XLogP0.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', '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 163934129?
The IUPAC name of CID 163934129 (CID 163934129) is not available.
What is the SMILES notation for CID 163934129?
The canonical SMILES for CID 163934129 is C=[S-](=C/C)\CC1OC(OC)C2OC(C)(C)OC12.
What is the InChIKey of CID 163934129?
The InChIKey is KYYXVNIDFNWTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4S/c1-6-17(5)7-8-9-10(11(13-4)14-8)16-12(2,3)15-9/h6,8-11H,5,7H2,1-4H3/q-1.
What are the key properties of CID 163934129?
CID 163934129 has a molecular weight of 261.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163934129 is sourced from PubChem (CID 163934129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).