ethane;[4-(methylamino)phenyl]methanethiol

C10H17NS — CID 143570077

IUPACethane;[4-(methylamino)phenyl]methanethiol
SMILESCC.CNc1ccc(CS)cc1
InChIInChI=1S/C8H11NS.C2H6/c1-9-8-4-2-7(6-10)3-5-8;1-2/h2-5,9-10H,6H2,1H3;1-2H3
InChIKeyUSTSSTFMNGWUER-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.18
Rot. Bonds2

About ethane;[4-(methylamino)phenyl]methanethiol

ethane;[4-(methylamino)phenyl]methanethiol (PubChem CID 143570077) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is ethane;[4-(methylamino)phenyl]methanethiol.

Molecular Properties

Compound Nameethane;[4-(methylamino)phenyl]methanethiol
PubChem CID143570077
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Nameethane;[4-(methylamino)phenyl]methanethiol
SMILESCC.CNc1ccc(CS)cc1
InChIInChI=1S/C8H11NS.C2H6/c1-9-8-4-2-7(6-10)3-5-8;1-2/h2-5,9-10H,6H2,1H3;1-2H3
InChIKeyUSTSSTFMNGWUER-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
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 ethane;[4-(methylamino)phenyl]methanethiol?
The IUPAC name of ethane;[4-(methylamino)phenyl]methanethiol (CID 143570077) is ethane;[4-(methylamino)phenyl]methanethiol.
What is the SMILES notation for ethane;[4-(methylamino)phenyl]methanethiol?
The canonical SMILES for ethane;[4-(methylamino)phenyl]methanethiol is CC.CNc1ccc(CS)cc1.
What is the InChIKey of ethane;[4-(methylamino)phenyl]methanethiol?
The InChIKey is USTSSTFMNGWUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS.C2H6/c1-9-8-4-2-7(6-10)3-5-8;1-2/h2-5,9-10H,6H2,1H3;1-2H3.
What are the key properties of ethane;[4-(methylamino)phenyl]methanethiol?
ethane;[4-(methylamino)phenyl]methanethiol has a molecular weight of 183.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(methylamino)phenyl]methanethiol is sourced from PubChem (CID 143570077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).