4-(3-prop-2-ynylsulfanylpropoxy)aniline

C12H15NOS — CID 82182957

IUPAC4-(3-prop-2-ynylsulfanylpropoxy)aniline
SMILESC#CCSCCCOc1ccc(N)cc1
InChIInChI=1S/C12H15NOS/c1-2-9-15-10-3-8-14-12-6-4-11(13)5-7-12/h1,4-7H,3,8-10,13H2
InChIKeyDSQOGJVSIQJXOW-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.40
Rot. Bonds6

About 4-(3-prop-2-ynylsulfanylpropoxy)aniline

4-(3-prop-2-ynylsulfanylpropoxy)aniline (PubChem CID 82182957) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-(3-prop-2-ynylsulfanylpropoxy)aniline.

Molecular Properties

Compound Name4-(3-prop-2-ynylsulfanylpropoxy)aniline
PubChem CID82182957
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name4-(3-prop-2-ynylsulfanylpropoxy)aniline
SMILESC#CCSCCCOc1ccc(N)cc1
InChIInChI=1S/C12H15NOS/c1-2-9-15-10-3-8-14-12-6-4-11(13)5-7-12/h1,4-7H,3,8-10,13H2
InChIKeyDSQOGJVSIQJXOW-UHFFFAOYSA-N
XLogP2.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-prop-2-ynylsulfanylethoxy)aniline
CID 82182993
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
CID 106425681
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
4-[3-(cyclopentylmethylsulfanyl)propoxy]aniline
CID 63119424
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[3-(oxetan-3-ylsulfanyl)propoxy]aniline
CID 79326828
2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106428356
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
CID 107748817

Frequently Asked Questions

What is the IUPAC name of 4-(3-prop-2-ynylsulfanylpropoxy)aniline?
The IUPAC name of 4-(3-prop-2-ynylsulfanylpropoxy)aniline (CID 82182957) is 4-(3-prop-2-ynylsulfanylpropoxy)aniline.
What is the SMILES notation for 4-(3-prop-2-ynylsulfanylpropoxy)aniline?
The canonical SMILES for 4-(3-prop-2-ynylsulfanylpropoxy)aniline is C#CCSCCCOc1ccc(N)cc1.
What is the InChIKey of 4-(3-prop-2-ynylsulfanylpropoxy)aniline?
The InChIKey is DSQOGJVSIQJXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-9-15-10-3-8-14-12-6-4-11(13)5-7-12/h1,4-7H,3,8-10,13H2.
What are the key properties of 4-(3-prop-2-ynylsulfanylpropoxy)aniline?
4-(3-prop-2-ynylsulfanylpropoxy)aniline has a molecular weight of 221.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-prop-2-ynylsulfanylpropoxy)aniline is sourced from PubChem (CID 82182957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).