1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene

C13H17NO2S2 — CID 71699230

IUPAC1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CS(=O)CCCCN=C=S)cc1
InChIInChI=1S/C13H17NO2S2/c1-16-13-6-4-12(5-7-13)10-18(15)9-3-2-8-14-11-17/h4-7H,2-3,8-10H2,1H3
InChIKeyWZGOLDHSDFUUAD-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.83
Rot. Bonds8

About 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene

1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene (PubChem CID 71699230) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene
PubChem CID71699230
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CS(=O)CCCCN=C=S)cc1
InChIInChI=1S/C13H17NO2S2/c1-16-13-6-4-12(5-7-13)10-18(15)9-3-2-8-14-11-17/h4-7H,2-3,8-10H2,1H3
InChIKeyWZGOLDHSDFUUAD-UHFFFAOYSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
1-(3-isocyanatopropyl)-4-methoxybenzene
CID 23330929
bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
CID 175504393
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
2-(2-benzylsulfinylethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111807843
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
1-(4-chlorophenyl)-N-methoxy-2-[(R)-(4-methoxyphenyl)methylsulfinyl]ethanimine
CID 11875143
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
2-[(E)-4-isothiocyanatobut-1-enyl]sulfinyl-6-methoxy-1H-benzimidazole
CID 134221456

Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene?
The IUPAC name of 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene (CID 71699230) is 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene?
The canonical SMILES for 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene is COc1ccc(CS(=O)CCCCN=C=S)cc1.
What is the InChIKey of 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene?
The InChIKey is WZGOLDHSDFUUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-16-13-6-4-12(5-7-13)10-18(15)9-3-2-8-14-11-17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene?
1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene has a molecular weight of 283.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene is sourced from PubChem (CID 71699230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).