2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid

C14H19NO2S — CID 86619999

IUPAC2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid
SMILESCc1ccc(C(=O)S)c(OC2CCC(N)CC2)c1
InChIInChI=1S/C14H19NO2S/c1-9-2-7-12(14(16)18)13(8-9)17-11-5-3-10(15)4-6-11/h2,7-8,10-11H,3-6,15H2,1H3,(H,16,18)
InChIKeyCPNHNTPDSZZIIO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.71
Rot. Bonds3

About 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid

2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid (PubChem CID 86619999) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid
PubChem CID86619999
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid
SMILESCc1ccc(C(=O)S)c(OC2CCC(N)CC2)c1
InChIInChI=1S/C14H19NO2S/c1-9-2-7-12(14(16)18)13(8-9)17-11-5-3-10(15)4-6-11/h2,7-8,10-11H,3-6,15H2,1H3,(H,16,18)
InChIKeyCPNHNTPDSZZIIO-UHFFFAOYSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
4-methyl-2-(oxan-4-yloxy)benzoic acid
CID 62701923
2-cyclopentyloxy-4-methylbenzenecarboximidamide
CID 62308845
2-[2-(4-aminocyclohexyl)oxyethylamino]-4-methylbenzamide
CID 63870027
1-[2-(4-aminocyclohexyl)oxyphenyl]ethanone
CID 117051794
1-[2-(4-ethylcyclohexyl)oxy-5-methylphenyl]ethanone
CID 64748296
(NE)-N-[1-(2-cyclopentyloxy-4-methylphenyl)ethylidene]hydroxylamine
CID 98566862
1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanone
CID 63651713
2-(4-aminocyclohexyl)oxy-5-(trifluoromethyl)benzamide
CID 62808321
2-(2-hydroxycyclopentyl)oxy-4-methylbenzoic acid
CID 61379750
3-(5-methyl-2-propan-2-ylphenoxy)cyclopentan-1-amine
CID 79643944
4-methyl-2-(4-methylcyclohexyl)oxyaniline
CID 64748056

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid?
The IUPAC name of 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid (CID 86619999) is 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid?
The canonical SMILES for 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid is Cc1ccc(C(=O)S)c(OC2CCC(N)CC2)c1.
What is the InChIKey of 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid?
The InChIKey is CPNHNTPDSZZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9-2-7-12(14(16)18)13(8-9)17-11-5-3-10(15)4-6-11/h2,7-8,10-11H,3-6,15H2,1H3,(H,16,18).
What are the key properties of 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid?
2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid has a molecular weight of 265.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)oxy-4-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 86619999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).