1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol

C12H25NS — CID 129059139

IUPAC1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol
SMILESCC(C)C1(C(C)C)CCC(N)(S)CC1
InChIInChI=1S/C12H25NS/c1-9(2)11(10(3)4)5-7-12(13,14)8-6-11/h9-10,14H,5-8,13H2,1-4H3
InChIKeyBRBOOOJXOKCARU-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.44
Rot. Bonds2

About 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol

1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol (PubChem CID 129059139) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol.

Molecular Properties

Compound Name1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol
PubChem CID129059139
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol
SMILESCC(C)C1(C(C)C)CCC(N)(S)CC1
InChIInChI=1S/C12H25NS/c1-9(2)11(10(3)4)5-7-12(13,14)8-6-11/h9-10,14H,5-8,13H2,1-4H3
InChIKeyBRBOOOJXOKCARU-UHFFFAOYSA-N
XLogP3.44
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol?
The IUPAC name of 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol (CID 129059139) is 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol.
What is the SMILES notation for 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol?
The canonical SMILES for 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol is CC(C)C1(C(C)C)CCC(N)(S)CC1.
What is the InChIKey of 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol?
The InChIKey is BRBOOOJXOKCARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-9(2)11(10(3)4)5-7-12(13,14)8-6-11/h9-10,14H,5-8,13H2,1-4H3.
What are the key properties of 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol?
1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol has a molecular weight of 215.41 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,4-di(propan-2-yl)cyclohexane-1-thiol is sourced from PubChem (CID 129059139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).