2-(4-methylphenoxy)ethyl carbamodithioate

C10H13NOS2 — CID 2294136

IUPAC2-(4-methylphenoxy)ethyl carbamodithioate
SMILESCc1ccc(OCCSC(N)=S)cc1
InChIInChI=1S/C10H13NOS2/c1-8-2-4-9(5-3-8)12-6-7-14-10(11)13/h2-5H,6-7H2,1H3,(H2,11,13)
InChIKeyTUOICYKSWXAWKQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds4

About 2-(4-methylphenoxy)ethyl carbamodithioate

2-(4-methylphenoxy)ethyl carbamodithioate (PubChem CID 2294136) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl carbamodithioate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl carbamodithioate
PubChem CID2294136
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC Name2-(4-methylphenoxy)ethyl carbamodithioate
SMILESCc1ccc(OCCSC(N)=S)cc1
InChIInChI=1S/C10H13NOS2/c1-8-2-4-9(5-3-8)12-6-7-14-10(11)13/h2-5H,6-7H2,1H3,(H2,11,13)
InChIKeyTUOICYKSWXAWKQ-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(4-methylphenoxy)ethyl] ethanethioate
CID 118201210
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659
2-(4-methylphenoxy)ethanethioamide
CID 7745454
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8768967
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl carbamodithioate?
The IUPAC name of 2-(4-methylphenoxy)ethyl carbamodithioate (CID 2294136) is 2-(4-methylphenoxy)ethyl carbamodithioate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl carbamodithioate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl carbamodithioate is Cc1ccc(OCCSC(N)=S)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl carbamodithioate?
The InChIKey is TUOICYKSWXAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-8-2-4-9(5-3-8)12-6-7-14-10(11)13/h2-5H,6-7H2,1H3,(H2,11,13).
What are the key properties of 2-(4-methylphenoxy)ethyl carbamodithioate?
2-(4-methylphenoxy)ethyl carbamodithioate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl carbamodithioate is sourced from PubChem (CID 2294136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).