2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol

C18H25NOS2 — CID 174482210

IUPAC2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol
SMILESCCC(CCc1ccc(O)c(CN)c1)c1ccc(C(C)S)s1
InChIInChI=1S/C18H25NOS2/c1-3-14(18-9-8-17(22-18)12(2)21)6-4-13-5-7-16(20)15(10-13)11-19/h5,7-10,12,14,20-21H,3-4,6,11,19H2,1-2H3
InChIKeyRDOJCIKFUBJPJR-UHFFFAOYSA-N
MW335.54 g/mol
LogP5.03
Rot. Bonds7

About 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol

2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol (PubChem CID 174482210) has the molecular formula C18H25NOS2 and a molecular weight of 335.54 g/mol. Its IUPAC name is 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol
PubChem CID174482210
Molecular FormulaC18H25NOS2
Molecular Weight335.54 g/mol
Exact Mass335.14
IUPAC Name2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol
SMILESCCC(CCc1ccc(O)c(CN)c1)c1ccc(C(C)S)s1
InChIInChI=1S/C18H25NOS2/c1-3-14(18-9-8-17(22-18)12(2)21)6-4-13-5-7-16(20)15(10-13)11-19/h5,7-10,12,14,20-21H,3-4,6,11,19H2,1-2H3
InChIKeyRDOJCIKFUBJPJR-UHFFFAOYSA-N
XLogP5.03
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.54
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol?
The IUPAC name of 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol (CID 174482210) is 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol.
What is the SMILES notation for 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol?
The canonical SMILES for 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol is CCC(CCc1ccc(O)c(CN)c1)c1ccc(C(C)S)s1.
What is the InChIKey of 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol?
The InChIKey is RDOJCIKFUBJPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS2/c1-3-14(18-9-8-17(22-18)12(2)21)6-4-13-5-7-16(20)15(10-13)11-19/h5,7-10,12,14,20-21H,3-4,6,11,19H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol?
2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol has a molecular weight of 335.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-[3-[5-(1-sulfanylethyl)thiophen-2-yl]pentyl]phenol is sourced from PubChem (CID 174482210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).