1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene

C10H11NOS — CID 7018250

IUPAC1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene
SMILESCOc1cccc([C@H](C)N=C=S)c1
InChIInChI=1S/C10H11NOS/c1-8(11-7-13)9-4-3-5-10(6-9)12-2/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyVLULNKVRCHBYJM-QMMMGPOBSA-N
MW193.27 g/mol
LogP2.86
Rot. Bonds3

About 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene

1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene (PubChem CID 7018250) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene
PubChem CID7018250
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene
SMILESCOc1cccc([C@H](C)N=C=S)c1
InChIInChI=1S/C10H11NOS/c1-8(11-7-13)9-4-3-5-10(6-9)12-2/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyVLULNKVRCHBYJM-QMMMGPOBSA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-isothiocyanatoethyl]-3-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-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
CID 7018251
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-(3-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 114976753
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
1-[iodo(isocyanato)methyl]-3-methoxybenzene
CID 87609137
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
2-methoxy-1-(3-methoxyphenyl)-N,3-dimethylbutan-1-amine
CID 116719987
2-cyclopropyl-1-(3-methoxyphenyl)propan-1-amine
CID 115785759

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene?
The IUPAC name of 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene (CID 7018250) is 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene?
The canonical SMILES for 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene is COc1cccc([C@H](C)N=C=S)c1.
What is the InChIKey of 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene?
The InChIKey is VLULNKVRCHBYJM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NOS/c1-8(11-7-13)9-4-3-5-10(6-9)12-2/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene?
1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene has a molecular weight of 193.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene is sourced from PubChem (CID 7018250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).