2-[(dimethylamino)methyl]benzenethiol

C9H13NS — CID 5247915

IUPAC2-[(dimethylamino)methyl]benzenethiol
SMILESCN(C)Cc1ccccc1S
InChIInChI=1S/C9H13NS/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3
InChIKeyPRUVVQWZPUCWAQ-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.04
Rot. Bonds2

About 2-[(dimethylamino)methyl]benzenethiol

2-[(dimethylamino)methyl]benzenethiol (PubChem CID 5247915) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]benzenethiol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]benzenethiol
PubChem CID5247915
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-[(dimethylamino)methyl]benzenethiol
SMILESCN(C)Cc1ccccc1S
InChIInChI=1S/C9H13NS/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3
InChIKeyPRUVVQWZPUCWAQ-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]benzenethiol?
The IUPAC name of 2-[(dimethylamino)methyl]benzenethiol (CID 5247915) is 2-[(dimethylamino)methyl]benzenethiol.
What is the SMILES notation for 2-[(dimethylamino)methyl]benzenethiol?
The canonical SMILES for 2-[(dimethylamino)methyl]benzenethiol is CN(C)Cc1ccccc1S.
What is the InChIKey of 2-[(dimethylamino)methyl]benzenethiol?
The InChIKey is PRUVVQWZPUCWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]benzenethiol?
2-[(dimethylamino)methyl]benzenethiol has a molecular weight of 167.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]benzenethiol is sourced from PubChem (CID 5247915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).