[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate

C15H18ClNS — CID 112718573

IUPAC[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
SMILESCC(CSC#N)Cc1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C15H18ClNS/c1-11(9-18-10-17)6-14-7-12-4-2-3-5-13(12)8-15(14)16/h7-8,11H,2-6,9H2,1H3
InChIKeyBJYCQPDJEJMAJW-UHFFFAOYSA-N
MW279.84 g/mol
LogP4.61
Rot. Bonds4

About [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate

[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate (PubChem CID 112718573) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
PubChem CID112718573
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
SMILESCC(CSC#N)Cc1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C15H18ClNS/c1-11(9-18-10-17)6-14-7-12-4-2-3-5-13(12)8-15(14)16/h7-8,11H,2-6,9H2,1H3
InChIKeyBJYCQPDJEJMAJW-UHFFFAOYSA-N
XLogP4.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 54.61
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

[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666
6-chloro-7-[(Z)-2-methylhex-3-enyl]-1,2,3,4-tetrahydronaphthalene
CID 83931918
[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717639
[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719072
[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112718399
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-amine
CID 117296655
5-(3-chloro-2-methylpropyl)-2,3-dihydro-1H-indene
CID 66034063
6-(2-chloropropyl)-1,2,3,4-tetrahydronaphthalene
CID 82255501
3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 83957920
1-(2-aminopropyl)-3-chloro-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117352252

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate (CID 112718573) is [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate is CC(CSC#N)Cc1cc2c(cc1Cl)CCCC2.
What is the InChIKey of [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate?
The InChIKey is BJYCQPDJEJMAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-11(9-18-10-17)6-14-7-12-4-2-3-5-13(12)8-15(14)16/h7-8,11H,2-6,9H2,1H3.
What are the key properties of [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate?
[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate has a molecular weight of 279.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112718573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).