2-[di(propan-2-yl)amino]ethanethiol;hydrochloride

C8H20ClNS — CID 3084829

IUPAC2-[di(propan-2-yl)amino]ethanethiol;hydrochloride
SMILESCC(C)N(CCS)C(C)C.Cl
InChIInChI=1S/C8H19NS.ClH/c1-7(2)9(5-6-10)8(3)4;/h7-8,10H,5-6H2,1-4H3;1H
InChIKeyUTPHRZRWMXLNIK-UHFFFAOYSA-N
MW197.77 g/mol
LogP2.46
Rot. Bonds4

About 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride

2-[di(propan-2-yl)amino]ethanethiol;hydrochloride (PubChem CID 3084829) has the molecular formula C8H20ClNS and a molecular weight of 197.77 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethanethiol;hydrochloride
PubChem CID3084829
Molecular FormulaC8H20ClNS
Molecular Weight197.77 g/mol
Exact Mass197.10
IUPAC Name2-[di(propan-2-yl)amino]ethanethiol;hydrochloride
SMILESCC(C)N(CCS)C(C)C.Cl
InChIInChI=1S/C8H19NS.ClH/c1-7(2)9(5-6-10)8(3)4;/h7-8,10H,5-6H2,1-4H3;1H
InChIKeyUTPHRZRWMXLNIK-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride?
The IUPAC name of 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride (CID 3084829) is 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride is CC(C)N(CCS)C(C)C.Cl.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride?
The InChIKey is UTPHRZRWMXLNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS.ClH/c1-7(2)9(5-6-10)8(3)4;/h7-8,10H,5-6H2,1-4H3;1H.
What are the key properties of 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride?
2-[di(propan-2-yl)amino]ethanethiol;hydrochloride has a molecular weight of 197.77 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethanethiol;hydrochloride is sourced from PubChem (CID 3084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).