CID 59090948

C8H6OS — CID 59090948

IUPAC—
SMILES[CH]C(=O)/C=C/c1cccs1
InChIInChI=1S/C8H6OS/c1-7(9)4-5-8-3-2-6-10-8/h1-6H/b5-4+
InChIKeyNEBUIISWGYRVGT-SNAWJCMRSA-N
MW150.20 g/mol
LogP2.04
Rot. Bonds2

About CID 59090948

CID 59090948 (PubChem CID 59090948) has the molecular formula C8H6OS and a molecular weight of 150.20 g/mol.

Molecular Properties

Compound NameCID 59090948
PubChem CID59090948
Molecular FormulaC8H6OS
Molecular Weight150.20 g/mol
Exact Mass150.01
IUPAC Name—
SMILES[CH]C(=O)/C=C/c1cccs1
InChIInChI=1S/C8H6OS/c1-7(9)4-5-8-3-2-6-10-8/h1-6H/b5-4+
InChIKeyNEBUIISWGYRVGT-SNAWJCMRSA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
(E)-1-cyclopropyl-3-thiophen-2-ylprop-2-en-1-one
CID 19558925
(E)-2-thiophen-2-ylethenol
CID 89297537
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 74983119
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(2-hydroxyphenyl)-5-thiophen-2-ylpenta-1,4-dien-3-one
CID 141350402
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(E)-N-(1,2,2,2-tetrachloroethyl)-3-thiophen-2-ylprop-2-enamide
CID 118037754
(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one
CID 110209119

Frequently Asked Questions

What is the IUPAC name of CID 59090948?
The IUPAC name of CID 59090948 (CID 59090948) is not available.
What is the SMILES notation for CID 59090948?
The canonical SMILES for CID 59090948 is [CH]C(=O)/C=C/c1cccs1.
What is the InChIKey of CID 59090948?
The InChIKey is NEBUIISWGYRVGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H6OS/c1-7(9)4-5-8-3-2-6-10-8/h1-6H/b5-4+.
What are the key properties of CID 59090948?
CID 59090948 has a molecular weight of 150.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59090948 is sourced from PubChem (CID 59090948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).