(1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol

C14H25NS — CID 174108956

IUPAC(1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol
SMILESCC(N[C@H](C)S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H25NS/c1-9(15-10(2)16)14-6-11-3-12(7-14)5-13(4-11)8-14/h9-13,15-16H,3-8H2,1-2H3/t9?,10-,11?,12?,13?,14?/m0/s1
InChIKeyRHHWYNWRDZDTIT-PURIRQKRSA-N
MW239.43 g/mol
LogP3.46
Rot. Bonds3

About (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol

(1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol (PubChem CID 174108956) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol.

Molecular Properties

Compound Name(1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol
PubChem CID174108956
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name(1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol
SMILESCC(N[C@H](C)S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H25NS/c1-9(15-10(2)16)14-6-11-3-12(7-14)5-13(4-11)8-14/h9-13,15-16H,3-8H2,1-2H3/t9?,10-,11?,12?,13?,14?/m0/s1
InChIKeyRHHWYNWRDZDTIT-PURIRQKRSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.46
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 (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol?
The IUPAC name of (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol (CID 174108956) is (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol.
What is the SMILES notation for (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol?
The canonical SMILES for (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol is CC(N[C@H](C)S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol?
The InChIKey is RHHWYNWRDZDTIT-PURIRQKRSA-N. The full InChI is InChI=1S/C14H25NS/c1-9(15-10(2)16)14-6-11-3-12(7-14)5-13(4-11)8-14/h9-13,15-16H,3-8H2,1-2H3/t9?,10-,11?,12?,13?,14?/m0/s1.
What are the key properties of (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol?
(1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol has a molecular weight of 239.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(1-adamantyl)ethylamino]ethanethiol is sourced from PubChem (CID 174108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).