2-isothiocyanato-5-methylthiophene-3-carbaldehyde

C7H5NOS2 — CID 175001511

IUPAC2-isothiocyanato-5-methylthiophene-3-carbaldehyde
SMILESCc1cc(C=O)c(N=C=S)s1
InChIInChI=1S/C7H5NOS2/c1-5-2-6(3-9)7(11-5)8-4-10/h2-3H,1H3
InChIKeySEVSHDQFEVCCOR-UHFFFAOYSA-N
MW183.26 g/mol
LogP2.60
Rot. Bonds2

About 2-isothiocyanato-5-methylthiophene-3-carbaldehyde

2-isothiocyanato-5-methylthiophene-3-carbaldehyde (PubChem CID 175001511) has the molecular formula C7H5NOS2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 2-isothiocyanato-5-methylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-isothiocyanato-5-methylthiophene-3-carbaldehyde
PubChem CID175001511
Molecular FormulaC7H5NOS2
Molecular Weight183.26 g/mol
Exact Mass182.98
IUPAC Name2-isothiocyanato-5-methylthiophene-3-carbaldehyde
SMILESCc1cc(C=O)c(N=C=S)s1
InChIInChI=1S/C7H5NOS2/c1-5-2-6(3-9)7(11-5)8-4-10/h2-3H,1H3
InChIKeySEVSHDQFEVCCOR-UHFFFAOYSA-N
XLogP2.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methylthiophene-3-carbaldehyde
CID 83480225
N'-(3,5-diformylthiophen-2-yl)-N,N-dimethylmethanimidamide
CID 12548165
2,5-dimethylbenzaldehyde;ethane
CID 142106726
2,5-dimethylpyridine-3-carbaldehyde
CID 18731661
2-ethyl-4-methylbenzaldehyde
CID 58929233
3-[2-(2-formyl-5-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
CID 132566725
5-methylfuran-2,3-dicarbaldehyde
CID 21297715
3,6-dimethyl-2H-pyridin-2-ide-5-carbaldehyde;tungsten(2+)
CID 18731660
3-(2-isothiocyanatophenyl)prop-2-enal
CID 85437249
2-iodyl-4-methylbenzaldehyde
CID 172555476
3-ethenyl-5-methyl-2-prop-1-enylthiophene
CID 123809653
5-(difluoromethyl)-2,6-dimethylpyridine-3-carbaldehyde
CID 130101411

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-5-methylthiophene-3-carbaldehyde?
The IUPAC name of 2-isothiocyanato-5-methylthiophene-3-carbaldehyde (CID 175001511) is 2-isothiocyanato-5-methylthiophene-3-carbaldehyde.
What is the SMILES notation for 2-isothiocyanato-5-methylthiophene-3-carbaldehyde?
The canonical SMILES for 2-isothiocyanato-5-methylthiophene-3-carbaldehyde is Cc1cc(C=O)c(N=C=S)s1.
What is the InChIKey of 2-isothiocyanato-5-methylthiophene-3-carbaldehyde?
The InChIKey is SEVSHDQFEVCCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS2/c1-5-2-6(3-9)7(11-5)8-4-10/h2-3H,1H3.
What are the key properties of 2-isothiocyanato-5-methylthiophene-3-carbaldehyde?
2-isothiocyanato-5-methylthiophene-3-carbaldehyde has a molecular weight of 183.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-5-methylthiophene-3-carbaldehyde is sourced from PubChem (CID 175001511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).