isothiocyanic acid;3-phenylpropylsulfanylbenzene

C16H17NS2 — CID 87949810

IUPACisothiocyanic acid;3-phenylpropylsulfanylbenzene
SMILESN=C=S.c1ccc(CCCSc2ccccc2)cc1
InChIInChI=1S/C15H16S.CHNS/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15;2-1-3/h1-6,8-9,11-12H,7,10,13H2;2H
InChIKeyPGMHDFIVPBVWAR-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.08
Rot. Bonds5

About isothiocyanic acid;3-phenylpropylsulfanylbenzene

isothiocyanic acid;3-phenylpropylsulfanylbenzene (PubChem CID 87949810) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is isothiocyanic acid;3-phenylpropylsulfanylbenzene.

Molecular Properties

Compound Nameisothiocyanic acid;3-phenylpropylsulfanylbenzene
PubChem CID87949810
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Nameisothiocyanic acid;3-phenylpropylsulfanylbenzene
SMILESN=C=S.c1ccc(CCCSc2ccccc2)cc1
InChIInChI=1S/C15H16S.CHNS/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15;2-1-3/h1-6,8-9,11-12H,7,10,13H2;2H
InChIKeyPGMHDFIVPBVWAR-UHFFFAOYSA-N
XLogP5.08
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-phenylsulfanylbutylazanium chloride
CID 118514341
5-phenylsulfanylpentan-1-amine
CID 15227684
3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile
CID 67130373
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
4-phenylbutylbenzene
CID 141301927
nickel;octylsulfanylbenzene
CID 157277722
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
3-phenylsulfanylpropylazanium chloride
CID 70560097
10-azidodecylsulfanylbenzene
CID 134842747

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;3-phenylpropylsulfanylbenzene?
The IUPAC name of isothiocyanic acid;3-phenylpropylsulfanylbenzene (CID 87949810) is isothiocyanic acid;3-phenylpropylsulfanylbenzene.
What is the SMILES notation for isothiocyanic acid;3-phenylpropylsulfanylbenzene?
The canonical SMILES for isothiocyanic acid;3-phenylpropylsulfanylbenzene is N=C=S.c1ccc(CCCSc2ccccc2)cc1.
What is the InChIKey of isothiocyanic acid;3-phenylpropylsulfanylbenzene?
The InChIKey is PGMHDFIVPBVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S.CHNS/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15;2-1-3/h1-6,8-9,11-12H,7,10,13H2;2H.
What are the key properties of isothiocyanic acid;3-phenylpropylsulfanylbenzene?
isothiocyanic acid;3-phenylpropylsulfanylbenzene has a molecular weight of 287.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;3-phenylpropylsulfanylbenzene is sourced from PubChem (CID 87949810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).