CID 101083642

C15H22NO3S2 — CID 101083642

IUPAC—
SMILESCC1(C)CCC(C)(c2ccc(CSS(C)(=O)=O)cc2)N1[O]
InChIInChI=1S/C15H22NO3S2/c1-14(2)9-10-15(3,16(14)17)13-7-5-12(6-8-13)11-20-21(4,18)19/h5-8H,9-11H2,1-4H3
InChIKeyLMPSVBZNMKDIEJ-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.31
Rot. Bonds4

About CID 101083642

CID 101083642 (PubChem CID 101083642) has the molecular formula C15H22NO3S2 and a molecular weight of 328.48 g/mol.

Molecular Properties

Compound NameCID 101083642
PubChem CID101083642
Molecular FormulaC15H22NO3S2
Molecular Weight328.48 g/mol
Exact Mass328.10
IUPAC Name—
SMILESCC1(C)CCC(C)(c2ccc(CSS(C)(=O)=O)cc2)N1[O]
InChIInChI=1S/C15H22NO3S2/c1-14(2)9-10-15(3,16(14)17)13-7-5-12(6-8-13)11-20-21(4,18)19/h5-8H,9-11H2,1-4H3
InChIKeyLMPSVBZNMKDIEJ-UHFFFAOYSA-N
XLogP3.31
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101083642?
The IUPAC name of CID 101083642 (CID 101083642) is not available.
What is the SMILES notation for CID 101083642?
The canonical SMILES for CID 101083642 is CC1(C)CCC(C)(c2ccc(CSS(C)(=O)=O)cc2)N1[O].
What is the InChIKey of CID 101083642?
The InChIKey is LMPSVBZNMKDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3S2/c1-14(2)9-10-15(3,16(14)17)13-7-5-12(6-8-13)11-20-21(4,18)19/h5-8H,9-11H2,1-4H3.
What are the key properties of CID 101083642?
CID 101083642 has a molecular weight of 328.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101083642 is sourced from PubChem (CID 101083642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).