4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile

C10H9NOS — CID 170474405

IUPAC4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile
SMILESCOCc1cc(C#CCC#N)cs1
InChIInChI=1S/C10H9NOS/c1-12-7-10-6-9(8-13-10)4-2-3-5-11/h6,8H,3,7H2,1H3
InChIKeyPNMQYTUQQYSXOR-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.16
Rot. Bonds2

About 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile

4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile (PubChem CID 170474405) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile
PubChem CID170474405
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile
SMILESCOCc1cc(C#CCC#N)cs1
InChIInChI=1S/C10H9NOS/c1-12-7-10-6-9(8-13-10)4-2-3-5-11/h6,8H,3,7H2,1H3
InChIKeyPNMQYTUQQYSXOR-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(methoxymethyl)thiophen-3-yl]-2-methylbut-3-yn-2-amine
CID 164657544
ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470842
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-tert-butyl-2-(methoxymethyl)thiophene
CID 59332632
4-ethyl-2-(methoxymethyl)thiophene
CID 145483599
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62981036
3-[5-[(2,6-difluorophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 81268719
3-[5-(cyclobutyloxymethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 62140665
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79613833
2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile
CID 146422800
4-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62982088

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile?
The IUPAC name of 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile (CID 170474405) is 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile.
What is the SMILES notation for 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile?
The canonical SMILES for 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile is COCc1cc(C#CCC#N)cs1.
What is the InChIKey of 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile?
The InChIKey is PNMQYTUQQYSXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-12-7-10-6-9(8-13-10)4-2-3-5-11/h6,8H,3,7H2,1H3.
What are the key properties of 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile?
4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile has a molecular weight of 191.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile is sourced from PubChem (CID 170474405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).