2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol

C12H19NS — CID 155298392

IUPAC2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol
SMILESCc1cc(N(C)C)ccc1C(C)(C)S
InChIInChI=1S/C12H19NS/c1-9-8-10(13(4)5)6-7-11(9)12(2,3)14/h6-8,14H,1-5H3
InChIKeyKPQVORBCQRQVPR-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.23
Rot. Bonds2

About 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol

2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol (PubChem CID 155298392) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol
PubChem CID155298392
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol
SMILESCc1cc(N(C)C)ccc1C(C)(C)S
InChIInChI=1S/C12H19NS/c1-9-8-10(13(4)5)6-7-11(9)12(2,3)14/h6-8,14H,1-5H3
InChIKeyKPQVORBCQRQVPR-UHFFFAOYSA-N
XLogP3.23
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.23
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-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol?
The IUPAC name of 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol (CID 155298392) is 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol.
What is the SMILES notation for 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol?
The canonical SMILES for 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol is Cc1cc(N(C)C)ccc1C(C)(C)S.
What is the InChIKey of 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol?
The InChIKey is KPQVORBCQRQVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9-8-10(13(4)5)6-7-11(9)12(2,3)14/h6-8,14H,1-5H3.
What are the key properties of 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol?
2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol has a molecular weight of 209.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-methylphenyl]propane-2-thiol is sourced from PubChem (CID 155298392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).