CID 101457022

C12H16NOS4-2 — CID 101457022

IUPAC—
SMILESCC1(C)CC(=C2SC([S-])=C([S-])S2)CC(C)(C)N1[O]
InChIInChI=1S/C12H18NOS4/c1-11(2)5-7(6-12(3,4)13(11)14)10-17-8(15)9(16)18-10/h15-16H,5-6H2,1-4H3/p-2
InChIKeyBBZPXMKPZJOWJD-UHFFFAOYSA-L
MW318.53 g/mol
LogP3.90
Rot. Bonds

About CID 101457022

CID 101457022 (PubChem CID 101457022) has the molecular formula C12H16NOS4-2 and a molecular weight of 318.53 g/mol.

Molecular Properties

Compound NameCID 101457022
PubChem CID101457022
Molecular FormulaC12H16NOS4-2
Molecular Weight318.53 g/mol
Exact Mass318.01
IUPAC Name—
SMILESCC1(C)CC(=C2SC([S-])=C([S-])S2)CC(C)(C)N1[O]
InChIInChI=1S/C12H18NOS4/c1-11(2)5-7(6-12(3,4)13(11)14)10-17-8(15)9(16)18-10/h15-16H,5-6H2,1-4H3/p-2
InChIKeyBBZPXMKPZJOWJD-UHFFFAOYSA-L
XLogP3.90
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101457022?
The IUPAC name of CID 101457022 (CID 101457022) is not available.
What is the SMILES notation for CID 101457022?
The canonical SMILES for CID 101457022 is CC1(C)CC(=C2SC([S-])=C([S-])S2)CC(C)(C)N1[O].
What is the InChIKey of CID 101457022?
The InChIKey is BBZPXMKPZJOWJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18NOS4/c1-11(2)5-7(6-12(3,4)13(11)14)10-17-8(15)9(16)18-10/h15-16H,5-6H2,1-4H3/p-2.
What are the key properties of CID 101457022?
CID 101457022 has a molecular weight of 318.53 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101457022 is sourced from PubChem (CID 101457022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).