2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine

C21H39NS — CID 70522982

IUPAC2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
SMILESC=CCC1C(N)CC(CCCCC)SC1(CC=C)CCCCC
InChIInChI=1S/C21H39NS/c1-5-9-11-14-18-17-20(22)19(13-7-3)21(23-18,15-8-4)16-12-10-6-2/h7-8,18-20H,3-6,9-17,22H2,1-2H3
InChIKeyQDBRIBCIDGBCNC-UHFFFAOYSA-N
MW337.62 g/mol
LogP6.49
Rot. Bonds12

About 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine

2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine (PubChem CID 70522982) has the molecular formula C21H39NS and a molecular weight of 337.62 g/mol. Its IUPAC name is 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine.

Molecular Properties

Compound Name2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
PubChem CID70522982
Molecular FormulaC21H39NS
Molecular Weight337.62 g/mol
Exact Mass337.28
IUPAC Name2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
SMILESC=CCC1C(N)CC(CCCCC)SC1(CC=C)CCCCC
InChIInChI=1S/C21H39NS/c1-5-9-11-14-18-17-20(22)19(13-7-3)21(23-18,15-8-4)16-12-10-6-2/h7-8,18-20H,3-6,9-17,22H2,1-2H3
InChIKeyQDBRIBCIDGBCNC-UHFFFAOYSA-N
XLogP6.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine?
The IUPAC name of 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine (CID 70522982) is 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine.
What is the SMILES notation for 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine?
The canonical SMILES for 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine is C=CCC1C(N)CC(CCCCC)SC1(CC=C)CCCCC.
What is the InChIKey of 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine?
The InChIKey is QDBRIBCIDGBCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NS/c1-5-9-11-14-18-17-20(22)19(13-7-3)21(23-18,15-8-4)16-12-10-6-2/h7-8,18-20H,3-6,9-17,22H2,1-2H3.
What are the key properties of 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine?
2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine has a molecular weight of 337.62 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipentyl-2,3-bis(prop-2-enyl)thian-4-amine is sourced from PubChem (CID 70522982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).