4-(2-prop-2-ynylsulfanylethoxy)aniline

C11H13NOS — CID 82182993

IUPAC4-(2-prop-2-ynylsulfanylethoxy)aniline
SMILESC#CCSCCOc1ccc(N)cc1
InChIInChI=1S/C11H13NOS/c1-2-8-14-9-7-13-11-5-3-10(12)4-6-11/h1,3-6H,7-9,12H2
InChIKeyCRLREXAYFIBBKO-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.01
Rot. Bonds5

About 4-(2-prop-2-ynylsulfanylethoxy)aniline

4-(2-prop-2-ynylsulfanylethoxy)aniline (PubChem CID 82182993) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-(2-prop-2-ynylsulfanylethoxy)aniline.

Molecular Properties

Compound Name4-(2-prop-2-ynylsulfanylethoxy)aniline
PubChem CID82182993
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-(2-prop-2-ynylsulfanylethoxy)aniline
SMILESC#CCSCCOc1ccc(N)cc1
InChIInChI=1S/C11H13NOS/c1-2-8-14-9-7-13-11-5-3-10(12)4-6-11/h1,3-6H,7-9,12H2
InChIKeyCRLREXAYFIBBKO-UHFFFAOYSA-N
XLogP2.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.01
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-(3-prop-2-ynylsulfanylpropoxy)aniline
CID 82182957
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
CID 106425681
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
CID 107748817
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106428356
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992
4-(2-ethoxyethoxy)aniline
CID 16641299

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-ynylsulfanylethoxy)aniline?
The IUPAC name of 4-(2-prop-2-ynylsulfanylethoxy)aniline (CID 82182993) is 4-(2-prop-2-ynylsulfanylethoxy)aniline.
What is the SMILES notation for 4-(2-prop-2-ynylsulfanylethoxy)aniline?
The canonical SMILES for 4-(2-prop-2-ynylsulfanylethoxy)aniline is C#CCSCCOc1ccc(N)cc1.
What is the InChIKey of 4-(2-prop-2-ynylsulfanylethoxy)aniline?
The InChIKey is CRLREXAYFIBBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-8-14-9-7-13-11-5-3-10(12)4-6-11/h1,3-6H,7-9,12H2.
What are the key properties of 4-(2-prop-2-ynylsulfanylethoxy)aniline?
4-(2-prop-2-ynylsulfanylethoxy)aniline has a molecular weight of 207.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-ynylsulfanylethoxy)aniline is sourced from PubChem (CID 82182993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).