1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene

C10H11NOS — CID 7018251

IUPAC1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
SMILESCOc1ccc([C@H](C)N=C=S)cc1
InChIInChI=1S/C10H11NOS/c1-8(11-7-13)9-3-5-10(12-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyHOWJPQXDLZDTBF-QMMMGPOBSA-N
MW193.27 g/mol
LogP2.86
Rot. Bonds3

About 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene

1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene (PubChem CID 7018251) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
PubChem CID7018251
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
SMILESCOc1ccc([C@H](C)N=C=S)cc1
InChIInChI=1S/C10H11NOS/c1-8(11-7-13)9-3-5-10(12-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyHOWJPQXDLZDTBF-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'}

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Related Compounds

1-[(1S)-1-isothiocyanatoethyl]-3-methoxybenzene
CID 7018250
2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
CID 5492450
1-(1-azidoethyl)-4-methoxybenzene
CID 13330258
1-(1-chloro-2-methylpropyl)-4-methoxybenzene
CID 61081165
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
1-(4-methoxyphenyl)ethyl-(2,3,5,6-tetrafluoro-4-pyridinyl)diazene
CID 91897690
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
CID 175713586
CID 175713586
chloro-(4-methoxyphenyl)methanol
CID 130923369
1-(1,1-dimethoxypropan-2-yl)-4-methoxybenzene
CID 13482611
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
(4-methoxyphenyl)methanedithiol
CID 19893185

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene?
The IUPAC name of 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene (CID 7018251) is 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene is COc1ccc([C@H](C)N=C=S)cc1.
What is the InChIKey of 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene?
The InChIKey is HOWJPQXDLZDTBF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NOS/c1-8(11-7-13)9-3-5-10(12-2)6-4-9/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene?
1-[(1S)-1-isothiocyanatoethyl]-4-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]-4-methoxybenzene is sourced from PubChem (CID 7018251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).