naphthalen-1-ylmethyl thiocyanate

C12H9NS — CID 10943491

IUPACnaphthalen-1-ylmethyl thiocyanate
SMILESN#CSCc1cccc2ccccc12
InChIInChI=1S/C12H9NS/c13-9-14-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKeyMZOWRHBFWYFSLL-UHFFFAOYSA-N
MW199.28 g/mol
LogP3.55
Rot. Bonds2

About naphthalen-1-ylmethyl thiocyanate

naphthalen-1-ylmethyl thiocyanate (PubChem CID 10943491) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is naphthalen-1-ylmethyl thiocyanate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl thiocyanate
PubChem CID10943491
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Namenaphthalen-1-ylmethyl thiocyanate
SMILESN#CSCc1cccc2ccccc12
InChIInChI=1S/C12H9NS/c13-9-14-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
InChIKeyMZOWRHBFWYFSLL-UHFFFAOYSA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Naphthaleneacetonitrile
CID 8596
1-Vinylnaphthalene
CID 70004
1-(((1-Naphthylmethyl)thio)methyl)naphthalene
CID 233907
1-(2-Propen-1-yl)naphthalene
CID 17217
1-Naphthalenecarbodithioic acid, methyl ester
CID 3309783
2-(Selenocyanatomethyl)naphthalene
CID 56677260
9-Anthracenylmethyl methyl sulfide
CID 3248656
Triphenylmethyl thiocyanate
CID 4125400
2-{[(Naphthalen-1-yl)methyl]sulfanyl}ethan-1-amine
CID 13839210
1-Naphthylmethyl imidothiocarbamate hydrochloride
CID 458388
[(E)-3-(4-phenylphenyl)prop-2-enyl] thiocyanate
CID 122191263
17,18-Dimethyl-3,11-dithiatricyclo(11.3.1.1(5,9))octadeca-1(17),5(18),6,8,13,15-hexaene
CID 431873

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl thiocyanate?
The IUPAC name of naphthalen-1-ylmethyl thiocyanate (CID 10943491) is naphthalen-1-ylmethyl thiocyanate.
What is the SMILES notation for naphthalen-1-ylmethyl thiocyanate?
The canonical SMILES for naphthalen-1-ylmethyl thiocyanate is N#CSCc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl thiocyanate?
The InChIKey is MZOWRHBFWYFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c13-9-14-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2.
What are the key properties of naphthalen-1-ylmethyl thiocyanate?
naphthalen-1-ylmethyl thiocyanate has a molecular weight of 199.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl thiocyanate is sourced from PubChem (CID 10943491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).