benzylbenzene;thiocyanic acid

C14H13NS — CID 172833701

IUPACbenzylbenzene;thiocyanic acid
SMILESN#CS.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.CHNS/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1-3/h1-10H,11H2;3H
InChIKeyVWBWRMSVFYQLNM-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.67
Rot. Bonds2

About benzylbenzene;thiocyanic acid

benzylbenzene;thiocyanic acid (PubChem CID 172833701) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is benzylbenzene;thiocyanic acid.

Molecular Properties

Compound Namebenzylbenzene;thiocyanic acid
PubChem CID172833701
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Namebenzylbenzene;thiocyanic acid
SMILESN#CS.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.CHNS/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1-3/h1-10H,11H2;3H
InChIKeyVWBWRMSVFYQLNM-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl(113C)methylbenzene
CID 11194569
potassium;benzylbenzene;hydride
CID 173011788
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
benzylbenzene;isocyanic acid
CID 172862527
benzylbenzene;N,N-dicyanoformamide
CID 161496602
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
benzylbenzene;ethane;methanamine
CID 54117827
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;methoxymethane
CID 161110966
lithium;benzylbenzene;diisocyanate
CID 19690442
benzyl(cyano)cyanamide
CID 151460477

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;thiocyanic acid?
The IUPAC name of benzylbenzene;thiocyanic acid (CID 172833701) is benzylbenzene;thiocyanic acid.
What is the SMILES notation for benzylbenzene;thiocyanic acid?
The canonical SMILES for benzylbenzene;thiocyanic acid is N#CS.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;thiocyanic acid?
The InChIKey is VWBWRMSVFYQLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.CHNS/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1-3/h1-10H,11H2;3H.
What are the key properties of benzylbenzene;thiocyanic acid?
benzylbenzene;thiocyanic acid has a molecular weight of 227.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;thiocyanic acid is sourced from PubChem (CID 172833701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).