(4-methylphenyl)sulfanylmethyl cyanate

C9H9NOS — CID 142833378

IUPAC(4-methylphenyl)sulfanylmethyl cyanate
SMILESCc1ccc(SCOC#N)cc1
InChIInChI=1S/C9H9NOS/c1-8-2-4-9(5-3-8)12-7-11-6-10/h2-5H,7H2,1H3
InChIKeyBAHZNNLJQSAQBU-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.54
Rot. Bonds3

About (4-methylphenyl)sulfanylmethyl cyanate

(4-methylphenyl)sulfanylmethyl cyanate (PubChem CID 142833378) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (4-methylphenyl)sulfanylmethyl cyanate.

Molecular Properties

Compound Name(4-methylphenyl)sulfanylmethyl cyanate
PubChem CID142833378
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(4-methylphenyl)sulfanylmethyl cyanate
SMILESCc1ccc(SCOC#N)cc1
InChIInChI=1S/C9H9NOS/c1-8-2-4-9(5-3-8)12-7-11-6-10/h2-5H,7H2,1H3
InChIKeyBAHZNNLJQSAQBU-UHFFFAOYSA-N
XLogP2.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzene, 1-methyl-3-(methylthio)-
CID 21005
Methyl 4-methylphenylsulfoxide
CID 136743
Mecaptid
CID 168679
S-(4-Methylphenyl) ethanethioate
CID 82629
1-Methyl-2-(methylsulfanyl)benzene
CID 259743
4-(Methylthio)benzonitrile
CID 590960
4-(Ethylthio)toluene
CID 136431
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
1-(S-Methanesulfonimidoyl)-4-methylbenzene
CID 299578
p-Toluenesulphonyl cyanide
CID 87946
Ethyl(imino)(4-methylphenyl)-lambda6-sulfanone
CID 571681

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfanylmethyl cyanate?
The IUPAC name of (4-methylphenyl)sulfanylmethyl cyanate (CID 142833378) is (4-methylphenyl)sulfanylmethyl cyanate.
What is the SMILES notation for (4-methylphenyl)sulfanylmethyl cyanate?
The canonical SMILES for (4-methylphenyl)sulfanylmethyl cyanate is Cc1ccc(SCOC#N)cc1.
What is the InChIKey of (4-methylphenyl)sulfanylmethyl cyanate?
The InChIKey is BAHZNNLJQSAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-8-2-4-9(5-3-8)12-7-11-6-10/h2-5H,7H2,1H3.
What are the key properties of (4-methylphenyl)sulfanylmethyl cyanate?
(4-methylphenyl)sulfanylmethyl cyanate has a molecular weight of 179.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfanylmethyl cyanate is sourced from PubChem (CID 142833378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).