2-[(dimethylamino)methyl]hexane-1-thiol

C9H21NS — CID 23362449

IUPAC2-[(dimethylamino)methyl]hexane-1-thiol
SMILESCCCCC(CS)CN(C)C
InChIInChI=1S/C9H21NS/c1-4-5-6-9(8-11)7-10(2)3/h9,11H,4-8H2,1-3H3
InChIKeyJCBNVXPQXBTLGF-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.28
Rot. Bonds6

About 2-[(dimethylamino)methyl]hexane-1-thiol

2-[(dimethylamino)methyl]hexane-1-thiol (PubChem CID 23362449) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]hexane-1-thiol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]hexane-1-thiol
PubChem CID23362449
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name2-[(dimethylamino)methyl]hexane-1-thiol
SMILESCCCCC(CS)CN(C)C
InChIInChI=1S/C9H21NS/c1-4-5-6-9(8-11)7-10(2)3/h9,11H,4-8H2,1-3H3
InChIKeyJCBNVXPQXBTLGF-UHFFFAOYSA-N
XLogP2.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.28
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-[(dimethylamino)methyl]hexane-1-thiol?
The IUPAC name of 2-[(dimethylamino)methyl]hexane-1-thiol (CID 23362449) is 2-[(dimethylamino)methyl]hexane-1-thiol.
What is the SMILES notation for 2-[(dimethylamino)methyl]hexane-1-thiol?
The canonical SMILES for 2-[(dimethylamino)methyl]hexane-1-thiol is CCCCC(CS)CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]hexane-1-thiol?
The InChIKey is JCBNVXPQXBTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-4-5-6-9(8-11)7-10(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]hexane-1-thiol?
2-[(dimethylamino)methyl]hexane-1-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]hexane-1-thiol is sourced from PubChem (CID 23362449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).