[2-(aminomethyl)-4-octoxyphenyl]methanethiol

C16H27NOS — CID 139514618

IUPAC[2-(aminomethyl)-4-octoxyphenyl]methanethiol
SMILESCCCCCCCCOc1ccc(CS)c(CN)c1
InChIInChI=1S/C16H27NOS/c1-2-3-4-5-6-7-10-18-16-9-8-14(13-19)15(11-16)12-17/h8-9,11,19H,2-7,10,12-13,17H2,1H3
InChIKeyWRKIUSHKBHKVMW-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.31
Rot. Bonds10

About [2-(aminomethyl)-4-octoxyphenyl]methanethiol

[2-(aminomethyl)-4-octoxyphenyl]methanethiol (PubChem CID 139514618) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is [2-(aminomethyl)-4-octoxyphenyl]methanethiol.

Molecular Properties

Compound Name[2-(aminomethyl)-4-octoxyphenyl]methanethiol
PubChem CID139514618
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name[2-(aminomethyl)-4-octoxyphenyl]methanethiol
SMILESCCCCCCCCOc1ccc(CS)c(CN)c1
InChIInChI=1S/C16H27NOS/c1-2-3-4-5-6-7-10-18-16-9-8-14(13-19)15(11-16)12-17/h8-9,11,19H,2-7,10,12-13,17H2,1H3
InChIKeyWRKIUSHKBHKVMW-UHFFFAOYSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(aminomethyl)-4-octoxyphenyl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
[4-octoxy-2-(trifluoromethyl)phenyl]methanamine
CID 43320906
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
N-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl]heptanamide
CID 139514619
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-decoxyphenyl)methanamine
CID 55187501
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
4-heptoxybenzene-1,2-diamine
CID 54795786

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-octoxyphenyl]methanethiol?
The IUPAC name of [2-(aminomethyl)-4-octoxyphenyl]methanethiol (CID 139514618) is [2-(aminomethyl)-4-octoxyphenyl]methanethiol.
What is the SMILES notation for [2-(aminomethyl)-4-octoxyphenyl]methanethiol?
The canonical SMILES for [2-(aminomethyl)-4-octoxyphenyl]methanethiol is CCCCCCCCOc1ccc(CS)c(CN)c1.
What is the InChIKey of [2-(aminomethyl)-4-octoxyphenyl]methanethiol?
The InChIKey is WRKIUSHKBHKVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-2-3-4-5-6-7-10-18-16-9-8-14(13-19)15(11-16)12-17/h8-9,11,19H,2-7,10,12-13,17H2,1H3.
What are the key properties of [2-(aminomethyl)-4-octoxyphenyl]methanethiol?
[2-(aminomethyl)-4-octoxyphenyl]methanethiol has a molecular weight of 281.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-octoxyphenyl]methanethiol is sourced from PubChem (CID 139514618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).