CID 91504124

C11H17BNO2S — CID 91504124

IUPAC—
SMILESCc1cccc(C(C)(C)CO)c1O.[B]=NS
InChIInChI=1S/C11H16O2.BHNS/c1-8-5-4-6-9(10(8)13)11(2,3)7-12;1-2-3/h4-6,12-13H,7H2,1-3H3;3H
InChIKeyUDMPNMDIZOHNQP-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.15
Rot. Bonds2

About CID 91504124

CID 91504124 (PubChem CID 91504124) has the molecular formula C11H17BNO2S and a molecular weight of 238.14 g/mol.

Molecular Properties

Compound NameCID 91504124
PubChem CID91504124
Molecular FormulaC11H17BNO2S
Molecular Weight238.14 g/mol
Exact Mass238.11
IUPAC Name—
SMILESCc1cccc(C(C)(C)CO)c1O.[B]=NS
InChIInChI=1S/C11H16O2.BHNS/c1-8-5-4-6-9(10(8)13)11(2,3)7-12;1-2-3/h4-6,12-13H,7H2,1-3H3;3H
InChIKeyUDMPNMDIZOHNQP-UHFFFAOYSA-N
XLogP2.15
TPSA52.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91504124?
The IUPAC name of CID 91504124 (CID 91504124) is not available.
What is the SMILES notation for CID 91504124?
The canonical SMILES for CID 91504124 is Cc1cccc(C(C)(C)CO)c1O.[B]=NS.
What is the InChIKey of CID 91504124?
The InChIKey is UDMPNMDIZOHNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.BHNS/c1-8-5-4-6-9(10(8)13)11(2,3)7-12;1-2-3/h4-6,12-13H,7H2,1-3H3;3H.
What are the key properties of CID 91504124?
CID 91504124 has a molecular weight of 238.14 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91504124 is sourced from PubChem (CID 91504124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).