methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol

C20H36OS — CID 174442186

IUPACmethane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol
SMILESC.C=CCS.CCCCCCCCCc1ccc(O)c(C)c1
InChIInChI=1S/C16H26O.C3H6S.CH4/c1-3-4-5-6-7-8-9-10-15-11-12-16(17)14(2)13-15;1-2-3-4;/h11-13,17H,3-10H2,1-2H3;2,4H,1,3H2;1H4
InChIKeyULMJESUVQACTCT-UHFFFAOYSA-N
MW324.57 g/mol
LogP6.73
Rot. Bonds9

About methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol

methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol (PubChem CID 174442186) has the molecular formula C20H36OS and a molecular weight of 324.57 g/mol. Its IUPAC name is methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol.

Molecular Properties

Compound Namemethane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol
PubChem CID174442186
Molecular FormulaC20H36OS
Molecular Weight324.57 g/mol
Exact Mass324.25
IUPAC Namemethane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol
SMILESC.C=CCS.CCCCCCCCCc1ccc(O)c(C)c1
InChIInChI=1S/C16H26O.C3H6S.CH4/c1-3-4-5-6-7-8-9-10-15-11-12-16(17)14(2)13-15;1-2-3-4;/h11-13,17H,3-10H2,1-2H3;2,4H,1,3H2;1H4
InChIKeyULMJESUVQACTCT-UHFFFAOYSA-N
XLogP6.73
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.57
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol 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-methyl-4-octadecylphenol
CID 3022311
4-butyl-2-methylphenol
CID 10964856
4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol
CID 90733756
CID 175900742
CID 175900742
1,2-dimethyl-4-octylbenzene
CID 14044616
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-[(2-hydroxy-5-octadecylphenyl)disulfanyl]-4-octadecylphenol
CID 71319393
4-(4-aminoheptyl)-2-methylphenol
CID 83922946
4-butyl-2-methylphenol;methyl dihydrogen phosphite
CID 174305201
4-hexyl-2-methylbenzenethiol
CID 139814774
4-nonyl-2-pentylphenol
CID 86162849
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol?
The IUPAC name of methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol (CID 174442186) is methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol.
What is the SMILES notation for methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol?
The canonical SMILES for methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol is C.C=CCS.CCCCCCCCCc1ccc(O)c(C)c1.
What is the InChIKey of methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol?
The InChIKey is ULMJESUVQACTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C3H6S.CH4/c1-3-4-5-6-7-8-9-10-15-11-12-16(17)14(2)13-15;1-2-3-4;/h11-13,17H,3-10H2,1-2H3;2,4H,1,3H2;1H4.
What are the key properties of methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol?
methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol has a molecular weight of 324.57 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol is sourced from PubChem (CID 174442186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).