3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol

C14H31NS — CID 123988813

IUPAC3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol
SMILESCCC(C)C(C)CNC(C)C(C)(CC)CS
InChIInChI=1S/C14H31NS/c1-7-11(3)12(4)9-15-13(5)14(6,8-2)10-16/h11-13,15-16H,7-10H2,1-6H3
InChIKeyWRDQYAXQZPAMPA-UHFFFAOYSA-N
MW245.48 g/mol
LogP3.99
Rot. Bonds8

About 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol

3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol (PubChem CID 123988813) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol.

Molecular Properties

Compound Name3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol
PubChem CID123988813
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol
SMILESCCC(C)C(C)CNC(C)C(C)(CC)CS
InChIInChI=1S/C14H31NS/c1-7-11(3)12(4)9-15-13(5)14(6,8-2)10-16/h11-13,15-16H,7-10H2,1-6H3
InChIKeyWRDQYAXQZPAMPA-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 53.99
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 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol?
The IUPAC name of 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol (CID 123988813) is 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol.
What is the SMILES notation for 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol?
The canonical SMILES for 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol is CCC(C)C(C)CNC(C)C(C)(CC)CS.
What is the InChIKey of 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol?
The InChIKey is WRDQYAXQZPAMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-7-11(3)12(4)9-15-13(5)14(6,8-2)10-16/h11-13,15-16H,7-10H2,1-6H3.
What are the key properties of 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol?
3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol has a molecular weight of 245.48 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpentylamino)-2-ethyl-2-methylbutane-1-thiol is sourced from PubChem (CID 123988813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).