N-pentylthietan-3-amine

C8H17NS — CID 122583313

IUPACN-pentylthietan-3-amine
SMILESCCCCCNC1CSC1
InChIInChI=1S/C8H17NS/c1-2-3-4-5-9-8-6-10-7-8/h8-9H,2-7H2,1H3
InChIKeyVDHXCQXYBSEYJW-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.88
Rot. Bonds5

About N-pentylthietan-3-amine

N-pentylthietan-3-amine (PubChem CID 122583313) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N-pentylthietan-3-amine.

Molecular Properties

Compound NameN-pentylthietan-3-amine
PubChem CID122583313
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN-pentylthietan-3-amine
SMILESCCCCCNC1CSC1
InChIInChI=1S/C8H17NS/c1-2-3-4-5-9-8-6-10-7-8/h8-9H,2-7H2,1H3
InChIKeyVDHXCQXYBSEYJW-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pentylthietan-3-amine?
The IUPAC name of N-pentylthietan-3-amine (CID 122583313) is N-pentylthietan-3-amine.
What is the SMILES notation for N-pentylthietan-3-amine?
The canonical SMILES for N-pentylthietan-3-amine is CCCCCNC1CSC1.
What is the InChIKey of N-pentylthietan-3-amine?
The InChIKey is VDHXCQXYBSEYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-2-3-4-5-9-8-6-10-7-8/h8-9H,2-7H2,1H3.
What are the key properties of N-pentylthietan-3-amine?
N-pentylthietan-3-amine has a molecular weight of 159.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentylthietan-3-amine is sourced from PubChem (CID 122583313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).