1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene

C20H40S3 — CID 54297416

IUPAC1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene
SMILESCCCCCC=CSCC(CSCCCCC)SCCCCC
InChIInChI=1S/C20H40S3/c1-4-7-10-11-14-16-22-19-20(23-17-13-9-6-3)18-21-15-12-8-5-2/h14,16,20H,4-13,15,17-19H2,1-3H3
InChIKeySBTLTTBXQXPUGM-UHFFFAOYSA-N
MW376.74 g/mol
LogP8.03
Rot. Bonds18

About 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene

1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene (PubChem CID 54297416) has the molecular formula C20H40S3 and a molecular weight of 376.74 g/mol. Its IUPAC name is 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene.

Molecular Properties

Compound Name1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene
PubChem CID54297416
Molecular FormulaC20H40S3
Molecular Weight376.74 g/mol
Exact Mass376.23
IUPAC Name1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene
SMILESCCCCCC=CSCC(CSCCCCC)SCCCCC
InChIInChI=1S/C20H40S3/c1-4-7-10-11-14-16-22-19-20(23-17-13-9-6-3)18-21-15-12-8-5-2/h14,16,20H,4-13,15,17-19H2,1-3H3
InChIKeySBTLTTBXQXPUGM-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.74
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene?
The IUPAC name of 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene (CID 54297416) is 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene.
What is the SMILES notation for 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene?
The canonical SMILES for 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene is CCCCCC=CSCC(CSCCCCC)SCCCCC.
What is the InChIKey of 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene?
The InChIKey is SBTLTTBXQXPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40S3/c1-4-7-10-11-14-16-22-19-20(23-17-13-9-6-3)18-21-15-12-8-5-2/h14,16,20H,4-13,15,17-19H2,1-3H3.
What are the key properties of 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene?
1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene has a molecular weight of 376.74 g/mol, XLogP of 8.03, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(pentylsulfanyl)propylsulfanyl]hept-1-ene is sourced from PubChem (CID 54297416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).