4-amino-2,2-dimethylpentane-1-thiol

C7H17NS — CID 89113826

IUPAC4-amino-2,2-dimethylpentane-1-thiol
SMILESCC(N)CC(C)(C)CS
InChIInChI=1S/C7H17NS/c1-6(8)4-7(2,3)5-9/h6,9H,4-5,8H2,1-3H3
InChIKeyICVSCMVWLCQEDY-UHFFFAOYSA-N
MW147.29 g/mol
LogP1.68
Rot. Bonds3

About 4-amino-2,2-dimethylpentane-1-thiol

4-amino-2,2-dimethylpentane-1-thiol (PubChem CID 89113826) has the molecular formula C7H17NS and a molecular weight of 147.29 g/mol. Its IUPAC name is 4-amino-2,2-dimethylpentane-1-thiol.

Molecular Properties

Compound Name4-amino-2,2-dimethylpentane-1-thiol
PubChem CID89113826
Molecular FormulaC7H17NS
Molecular Weight147.29 g/mol
Exact Mass147.11
IUPAC Name4-amino-2,2-dimethylpentane-1-thiol
SMILESCC(N)CC(C)(C)CS
InChIInChI=1S/C7H17NS/c1-6(8)4-7(2,3)5-9/h6,9H,4-5,8H2,1-3H3
InChIKeyICVSCMVWLCQEDY-UHFFFAOYSA-N
XLogP1.68
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.29
LogP ≤ 51.68
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 4-amino-2,2-dimethylpentane-1-thiol?
The IUPAC name of 4-amino-2,2-dimethylpentane-1-thiol (CID 89113826) is 4-amino-2,2-dimethylpentane-1-thiol.
What is the SMILES notation for 4-amino-2,2-dimethylpentane-1-thiol?
The canonical SMILES for 4-amino-2,2-dimethylpentane-1-thiol is CC(N)CC(C)(C)CS.
What is the InChIKey of 4-amino-2,2-dimethylpentane-1-thiol?
The InChIKey is ICVSCMVWLCQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS/c1-6(8)4-7(2,3)5-9/h6,9H,4-5,8H2,1-3H3.
What are the key properties of 4-amino-2,2-dimethylpentane-1-thiol?
4-amino-2,2-dimethylpentane-1-thiol has a molecular weight of 147.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethylpentane-1-thiol is sourced from PubChem (CID 89113826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).