3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene

C27H52S6 — CID 160950504

IUPAC3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene
SMILESCCC(SC)C(CC)SC.CCCSCc1ccc(CSCCC)cc1.CSC(C)(C)SC
InChIInChI=1S/C14H22S2.C8H18S2.C5H12S2/c1-3-9-15-11-13-5-7-14(8-6-13)12-16-10-4-2;1-5-7(9-3)8(6-2)10-4;1-5(2,6-3)7-4/h5-8H,3-4,9-12H2,1-2H3;7-8H,5-6H2,1-4H3;1-4H3
InChIKeySVRPXKMLBMJXEK-UHFFFAOYSA-N
MW569.12 g/mol
LogP10.69
Rot. Bonds15

About 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene

3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene (PubChem CID 160950504) has the molecular formula C27H52S6 and a molecular weight of 569.12 g/mol. Its IUPAC name is 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene.

Molecular Properties

Compound Name3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene
PubChem CID160950504
Molecular FormulaC27H52S6
Molecular Weight569.12 g/mol
Exact Mass568.24
IUPAC Name3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene
SMILESCCC(SC)C(CC)SC.CCCSCc1ccc(CSCCC)cc1.CSC(C)(C)SC
InChIInChI=1S/C14H22S2.C8H18S2.C5H12S2/c1-3-9-15-11-13-5-7-14(8-6-13)12-16-10-4-2;1-5-7(9-3)8(6-2)10-4;1-5(2,6-3)7-4/h5-8H,3-4,9-12H2,1-2H3;7-8H,5-6H2,1-4H3;1-4H3
InChIKeySVRPXKMLBMJXEK-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene?
The IUPAC name of 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene (CID 160950504) is 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene.
What is the SMILES notation for 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene?
The canonical SMILES for 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene is CCC(SC)C(CC)SC.CCCSCc1ccc(CSCCC)cc1.CSC(C)(C)SC.
What is the InChIKey of 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene?
The InChIKey is SVRPXKMLBMJXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2.C8H18S2.C5H12S2/c1-3-9-15-11-13-5-7-14(8-6-13)12-16-10-4-2;1-5-7(9-3)8(6-2)10-4;1-5(2,6-3)7-4/h5-8H,3-4,9-12H2,1-2H3;7-8H,5-6H2,1-4H3;1-4H3.
What are the key properties of 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene?
3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene has a molecular weight of 569.12 g/mol, XLogP of 10.69, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylsulfanyl)hexane;2,2-bis(methylsulfanyl)propane;1,4-bis(propylsulfanylmethyl)benzene is sourced from PubChem (CID 160950504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).