3-(4-pentoxyphenyl)propyl thiocyanate

C15H21NOS — CID 112718650

IUPAC3-(4-pentoxyphenyl)propyl thiocyanate
SMILESCCCCCOc1ccc(CCCSC#N)cc1
InChIInChI=1S/C15H21NOS/c1-2-3-4-11-17-15-9-7-14(8-10-15)6-5-12-18-13-16/h7-10H,2-6,11-12H2,1H3
InChIKeyHTSVCXIUOIRKGW-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.40
Rot. Bonds9

About 3-(4-pentoxyphenyl)propyl thiocyanate

3-(4-pentoxyphenyl)propyl thiocyanate (PubChem CID 112718650) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-(4-pentoxyphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(4-pentoxyphenyl)propyl thiocyanate
PubChem CID112718650
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-(4-pentoxyphenyl)propyl thiocyanate
SMILESCCCCCOc1ccc(CCCSC#N)cc1
InChIInChI=1S/C15H21NOS/c1-2-3-4-11-17-15-9-7-14(8-10-15)6-5-12-18-13-16/h7-10H,2-6,11-12H2,1H3
InChIKeyHTSVCXIUOIRKGW-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1,4-dipentoxybenzene
CID 18314717
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentoxyphenyl)propyl thiocyanate?
The IUPAC name of 3-(4-pentoxyphenyl)propyl thiocyanate (CID 112718650) is 3-(4-pentoxyphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(4-pentoxyphenyl)propyl thiocyanate?
The canonical SMILES for 3-(4-pentoxyphenyl)propyl thiocyanate is CCCCCOc1ccc(CCCSC#N)cc1.
What is the InChIKey of 3-(4-pentoxyphenyl)propyl thiocyanate?
The InChIKey is HTSVCXIUOIRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-3-4-11-17-15-9-7-14(8-10-15)6-5-12-18-13-16/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 3-(4-pentoxyphenyl)propyl thiocyanate?
3-(4-pentoxyphenyl)propyl thiocyanate has a molecular weight of 263.41 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentoxyphenyl)propyl thiocyanate is sourced from PubChem (CID 112718650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).