2-[2-(dipropylamino)ethyl]hexane-1-thiol

C14H31NS — CID 23362406

IUPAC2-[2-(dipropylamino)ethyl]hexane-1-thiol
SMILESCCCCC(CS)CCN(CCC)CCC
InChIInChI=1S/C14H31NS/c1-4-7-8-14(13-16)9-12-15(10-5-2)11-6-3/h14,16H,4-13H2,1-3H3
InChIKeyXZDNRQWSGFOCBY-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.23
Rot. Bonds11

About 2-[2-(dipropylamino)ethyl]hexane-1-thiol

2-[2-(dipropylamino)ethyl]hexane-1-thiol (PubChem CID 23362406) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 2-[2-(dipropylamino)ethyl]hexane-1-thiol.

Molecular Properties

Compound Name2-[2-(dipropylamino)ethyl]hexane-1-thiol
PubChem CID23362406
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name2-[2-(dipropylamino)ethyl]hexane-1-thiol
SMILESCCCCC(CS)CCN(CCC)CCC
InChIInChI=1S/C14H31NS/c1-4-7-8-14(13-16)9-12-15(10-5-2)11-6-3/h14,16H,4-13H2,1-3H3
InChIKeyXZDNRQWSGFOCBY-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.23
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-[2-(dipropylamino)ethyl]hexane-1-thiol?
The IUPAC name of 2-[2-(dipropylamino)ethyl]hexane-1-thiol (CID 23362406) is 2-[2-(dipropylamino)ethyl]hexane-1-thiol.
What is the SMILES notation for 2-[2-(dipropylamino)ethyl]hexane-1-thiol?
The canonical SMILES for 2-[2-(dipropylamino)ethyl]hexane-1-thiol is CCCCC(CS)CCN(CCC)CCC.
What is the InChIKey of 2-[2-(dipropylamino)ethyl]hexane-1-thiol?
The InChIKey is XZDNRQWSGFOCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-4-7-8-14(13-16)9-12-15(10-5-2)11-6-3/h14,16H,4-13H2,1-3H3.
What are the key properties of 2-[2-(dipropylamino)ethyl]hexane-1-thiol?
2-[2-(dipropylamino)ethyl]hexane-1-thiol has a molecular weight of 245.48 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dipropylamino)ethyl]hexane-1-thiol is sourced from PubChem (CID 23362406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).