N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline

C15H25NS — CID 129155876

IUPACN-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
SMILESCCCCC[C@@H](CC)SCNc1ccccc1
InChIInChI=1S/C15H25NS/c1-3-5-7-12-15(4-2)17-13-16-14-10-8-6-9-11-14/h6,8-11,15-16H,3-5,7,12-13H2,1-2H3/t15-/m1/s1
InChIKeyOYEHZBSTHDLFNT-OAHLLOKOSA-N
MW251.44 g/mol
LogP5.15
Rot. Bonds9

About N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline

N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline (PubChem CID 129155876) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline.

Molecular Properties

Compound NameN-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
PubChem CID129155876
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
SMILESCCCCC[C@@H](CC)SCNc1ccccc1
InChIInChI=1S/C15H25NS/c1-3-5-7-12-15(4-2)17-13-16-14-10-8-6-9-11-14/h6,8-11,15-16H,3-5,7,12-13H2,1-2H3/t15-/m1/s1
InChIKeyOYEHZBSTHDLFNT-OAHLLOKOSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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N-tridecan-6-ylaniline
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1-anilinoheptacosan-13-ol
CID 151401190
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
The IUPAC name of N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline (CID 129155876) is N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline.
What is the SMILES notation for N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
The canonical SMILES for N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline is CCCCC[C@@H](CC)SCNc1ccccc1.
What is the InChIKey of N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
The InChIKey is OYEHZBSTHDLFNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H25NS/c1-3-5-7-12-15(4-2)17-13-16-14-10-8-6-9-11-14/h6,8-11,15-16H,3-5,7,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline has a molecular weight of 251.44 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline is sourced from PubChem (CID 129155876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).