1-(3-methylphenyl)sulfanylethanamine

C9H13NS — CID 117032496

IUPAC1-(3-methylphenyl)sulfanylethanamine
SMILESCc1cccc(SC(C)N)c1
InChIInChI=1S/C9H13NS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6,8H,10H2,1-2H3
InChIKeyDSCHSUONTIWRBQ-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-methylphenyl)sulfanylethanamine

1-(3-methylphenyl)sulfanylethanamine (PubChem CID 117032496) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanylethanamine
PubChem CID117032496
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1-(3-methylphenyl)sulfanylethanamine
SMILESCc1cccc(SC(C)N)c1
InChIInChI=1S/C9H13NS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6,8H,10H2,1-2H3
InChIKeyDSCHSUONTIWRBQ-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-3-propan-2-ylsulfanylbenzene
CID 172609121
1-(3-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017009
3-amino-2-(3-methylphenyl)sulfanylbutan-1-ol
CID 64899617
1-(4-bromophenyl)-1-(3-methylphenyl)sulfanylpropan-2-amine
CID 55015807
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661
N-carbamoyl-2-(3-methylphenyl)sulfanylpropanamide
CID 47449269
1-(3-methylphenyl)-1-phenylsulfanylpropan-2-amine
CID 55020378
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
1-(3-chlorophenyl)sulfanyl-1-(3-methylphenyl)propan-2-amine
CID 62645584
methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
CID 154759578
(1S)-1-[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]ethanamine
CID 78938825

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanylethanamine?
The IUPAC name of 1-(3-methylphenyl)sulfanylethanamine (CID 117032496) is 1-(3-methylphenyl)sulfanylethanamine.
What is the SMILES notation for 1-(3-methylphenyl)sulfanylethanamine?
The canonical SMILES for 1-(3-methylphenyl)sulfanylethanamine is Cc1cccc(SC(C)N)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanylethanamine?
The InChIKey is DSCHSUONTIWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6,8H,10H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)sulfanylethanamine?
1-(3-methylphenyl)sulfanylethanamine has a molecular weight of 167.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 117032496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).