(3-methylsulfanylphenyl)methylcarbamic acid

C9H11NO2S — CID 69246192

IUPAC(3-methylsulfanylphenyl)methylcarbamic acid
SMILESCSc1cccc(CNC(=O)O)c1
InChIInChI=1S/C9H11NO2S/c1-13-8-4-2-3-7(5-8)6-10-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyJQSCTLDKMNSYKD-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.18
Rot. Bonds3

About (3-methylsulfanylphenyl)methylcarbamic acid

(3-methylsulfanylphenyl)methylcarbamic acid (PubChem CID 69246192) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (3-methylsulfanylphenyl)methylcarbamic acid.

Molecular Properties

Compound Name(3-methylsulfanylphenyl)methylcarbamic acid
PubChem CID69246192
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(3-methylsulfanylphenyl)methylcarbamic acid
SMILESCSc1cccc(CNC(=O)O)c1
InChIInChI=1S/C9H11NO2S/c1-13-8-4-2-3-7(5-8)6-10-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyJQSCTLDKMNSYKD-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
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CID 118256362
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
CID 58004919
(3-carbonochloridoylphenyl)methylcarbamic acid
CID 174223419
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-ethyl-3-methylsulfanylbenzene
CID 14944133
2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide
CID 63311148
N-[(3-methylsulfanylphenyl)methyl]-1-phenyl-1-phosphanylmethanamine
CID 176995036

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanylphenyl)methylcarbamic acid?
The IUPAC name of (3-methylsulfanylphenyl)methylcarbamic acid (CID 69246192) is (3-methylsulfanylphenyl)methylcarbamic acid.
What is the SMILES notation for (3-methylsulfanylphenyl)methylcarbamic acid?
The canonical SMILES for (3-methylsulfanylphenyl)methylcarbamic acid is CSc1cccc(CNC(=O)O)c1.
What is the InChIKey of (3-methylsulfanylphenyl)methylcarbamic acid?
The InChIKey is JQSCTLDKMNSYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13-8-4-2-3-7(5-8)6-10-9(11)12/h2-5,10H,6H2,1H3,(H,11,12).
What are the key properties of (3-methylsulfanylphenyl)methylcarbamic acid?
(3-methylsulfanylphenyl)methylcarbamic acid has a molecular weight of 197.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanylphenyl)methylcarbamic acid is sourced from PubChem (CID 69246192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).