2-(dipentylamino)ethanethiol

C12H27NS — CID 22162393

IUPAC2-(dipentylamino)ethanethiol
SMILESCCCCCN(CCS)CCCCC
InChIInChI=1S/C12H27NS/c1-3-5-7-9-13(11-12-14)10-8-6-4-2/h14H,3-12H2,1-2H3
InChIKeyURDYBGRBTPWSLD-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.60
Rot. Bonds10

About 2-(dipentylamino)ethanethiol

2-(dipentylamino)ethanethiol (PubChem CID 22162393) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 2-(dipentylamino)ethanethiol.

Molecular Properties

Compound Name2-(dipentylamino)ethanethiol
PubChem CID22162393
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name2-(dipentylamino)ethanethiol
SMILESCCCCCN(CCS)CCCCC
InChIInChI=1S/C12H27NS/c1-3-5-7-9-13(11-12-14)10-8-6-4-2/h14H,3-12H2,1-2H3
InChIKeyURDYBGRBTPWSLD-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dipentylamino)ethanethiol?
The IUPAC name of 2-(dipentylamino)ethanethiol (CID 22162393) is 2-(dipentylamino)ethanethiol.
What is the SMILES notation for 2-(dipentylamino)ethanethiol?
The canonical SMILES for 2-(dipentylamino)ethanethiol is CCCCCN(CCS)CCCCC.
What is the InChIKey of 2-(dipentylamino)ethanethiol?
The InChIKey is URDYBGRBTPWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-3-5-7-9-13(11-12-14)10-8-6-4-2/h14H,3-12H2,1-2H3.
What are the key properties of 2-(dipentylamino)ethanethiol?
2-(dipentylamino)ethanethiol has a molecular weight of 217.42 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipentylamino)ethanethiol is sourced from PubChem (CID 22162393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).