CID 163697333

C5H6BClS — CID 163697333

IUPAC—
SMILES[B]/C(Cl)=C(S)\C=C/C
InChIInChI=1S/C5H6BClS/c1-2-3-4(8)5(6)7/h2-3,8H,1H3/b3-2-,5-4-
InChIKeyMONAQZLAZNSREB-LDIADDGTSA-N
MW144.44 g/mol
LogP2.07
Rot. Bonds1

About CID 163697333

CID 163697333 (PubChem CID 163697333) has the molecular formula C5H6BClS and a molecular weight of 144.44 g/mol.

Molecular Properties

Compound NameCID 163697333
PubChem CID163697333
Molecular FormulaC5H6BClS
Molecular Weight144.44 g/mol
Exact Mass144.00
IUPAC Name—
SMILES[B]/C(Cl)=C(S)\C=C/C
InChIInChI=1S/C5H6BClS/c1-2-3-4(8)5(6)7/h2-3,8H,1H3/b3-2-,5-4-
InChIKeyMONAQZLAZNSREB-LDIADDGTSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethane;(3Z)-penta-1,3-diene-2-thiol
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(2Z,4Z,6E)-4,5-dimethylocta-2,4,6-triene;ethane
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(2E,4E,6E)-2,5-difluoro-4-methylocta-2,4,6-triene
CID 88928216
2-oxopent-3-enoyl chloride
CID 85365025
(5Z)-3-methyl-4-[(Z)-prop-1-enyl]hepta-1,3,5-triene
CID 143367842
(2E,5E)-3-chlorohepta-2,5-dien-4-one
CID 131345605
(3Z,5Z)-4-(methylideneamino)hepta-1,3,5-triene-3-thiol
CID 143498484
but-2-enoyl chloride;prop-2-enoyl chloride
CID 174874963
1,1-dichloroprop-1-ene
CID 157073234
(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
CID 89308104
hepta-2,5-dien-4-one
CID 54179619

Frequently Asked Questions

What is the IUPAC name of CID 163697333?
The IUPAC name of CID 163697333 (CID 163697333) is not available.
What is the SMILES notation for CID 163697333?
The canonical SMILES for CID 163697333 is [B]/C(Cl)=C(S)\C=C/C.
What is the InChIKey of CID 163697333?
The InChIKey is MONAQZLAZNSREB-LDIADDGTSA-N. The full InChI is InChI=1S/C5H6BClS/c1-2-3-4(8)5(6)7/h2-3,8H,1H3/b3-2-,5-4-.
What are the key properties of CID 163697333?
CID 163697333 has a molecular weight of 144.44 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163697333 is sourced from PubChem (CID 163697333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).