6-amino-2-methylheptane-2-thiol

C8H19NS — CID 21432614

IUPAC6-amino-2-methylheptane-2-thiol
SMILESCC(N)CCCC(C)(C)S
InChIInChI=1S/C8H19NS/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
InChIKeyJFSADWPLMUYZJI-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.21
Rot. Bonds4

About 6-amino-2-methylheptane-2-thiol

6-amino-2-methylheptane-2-thiol (PubChem CID 21432614) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 6-amino-2-methylheptane-2-thiol.

Molecular Properties

Compound Name6-amino-2-methylheptane-2-thiol
PubChem CID21432614
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name6-amino-2-methylheptane-2-thiol
SMILESCC(N)CCCC(C)(C)S
InChIInChI=1S/C8H19NS/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
InChIKeyJFSADWPLMUYZJI-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.21
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 6-amino-2-methylheptane-2-thiol?
The IUPAC name of 6-amino-2-methylheptane-2-thiol (CID 21432614) is 6-amino-2-methylheptane-2-thiol.
What is the SMILES notation for 6-amino-2-methylheptane-2-thiol?
The canonical SMILES for 6-amino-2-methylheptane-2-thiol is CC(N)CCCC(C)(C)S.
What is the InChIKey of 6-amino-2-methylheptane-2-thiol?
The InChIKey is JFSADWPLMUYZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3.
What are the key properties of 6-amino-2-methylheptane-2-thiol?
6-amino-2-methylheptane-2-thiol has a molecular weight of 161.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylheptane-2-thiol is sourced from PubChem (CID 21432614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).