2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene

C13H11NOS2 — CID 177099761

IUPAC2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene
SMILES[C-]#[N+]c1cc(SCc2ccc(OC)cc2)cs1
InChIInChI=1S/C13H11NOS2/c1-14-13-7-12(9-17-13)16-8-10-3-5-11(15-2)6-4-10/h3-7,9H,8H2,2H3
InChIKeyVTADEHLGYZXUFL-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.60
Rot. Bonds4

About 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene

2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene (PubChem CID 177099761) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene.

Molecular Properties

Compound Name2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene
PubChem CID177099761
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene
SMILES[C-]#[N+]c1cc(SCc2ccc(OC)cc2)cs1
InChIInChI=1S/C13H11NOS2/c1-14-13-7-12(9-17-13)16-8-10-3-5-11(15-2)6-4-10/h3-7,9H,8H2,2H3
InChIKeyVTADEHLGYZXUFL-UHFFFAOYSA-N
XLogP4.60
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
1-bromo-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 130378500
[5-[(4-methoxyphenyl)methylsulfanyl]-2-pyridinyl]methanol
CID 175134378
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
[2-methoxy-4-[(4-methoxyphenyl)methylsulfanyl]-6-methylphenyl] carbamate
CID 175058371
2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 4251278
lithium 1-(2-isocyanoethyl)-4-methoxybenzene
CID 78060865
ethane;4-[(4-methoxyphenyl)methylsulfanyl]-1H-pyridazin-6-one;propane
CID 172614423
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
2-[5-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-2-yl]ethenamine
CID 174076896

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene?
The IUPAC name of 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene (CID 177099761) is 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene.
What is the SMILES notation for 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene?
The canonical SMILES for 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene is [C-]#[N+]c1cc(SCc2ccc(OC)cc2)cs1.
What is the InChIKey of 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene?
The InChIKey is VTADEHLGYZXUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c1-14-13-7-12(9-17-13)16-8-10-3-5-11(15-2)6-4-10/h3-7,9H,8H2,2H3.
What are the key properties of 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene?
2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene has a molecular weight of 261.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-[(4-methoxyphenyl)methylsulfanyl]thiophene is sourced from PubChem (CID 177099761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).