1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane

C17H36S3 — CID 11602473

IUPAC1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
SMILESCCCCSCC(C)(CSCCCC)CSCCCC
InChIInChI=1S/C17H36S3/c1-5-8-11-18-14-17(4,15-19-12-9-6-2)16-20-13-10-7-3/h5-16H2,1-4H3
InChIKeyYHAWIKKNEZRUCU-UHFFFAOYSA-N
MW336.68 g/mol
LogP6.59
Rot. Bonds15

About 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane

1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane (PubChem CID 11602473) has the molecular formula C17H36S3 and a molecular weight of 336.68 g/mol. Its IUPAC name is 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane.

Molecular Properties

Compound Name1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
PubChem CID11602473
Molecular FormulaC17H36S3
Molecular Weight336.68 g/mol
Exact Mass336.20
IUPAC Name1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
SMILESCCCCSCC(C)(CSCCCC)CSCCCC
InChIInChI=1S/C17H36S3/c1-5-8-11-18-14-17(4,15-19-12-9-6-2)16-20-13-10-7-3/h5-16H2,1-4H3
InChIKeyYHAWIKKNEZRUCU-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.68
LogP ≤ 56.59
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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Related Compounds

1-(2,2-dimethylpropylsulfanyl)pentadecane
CID 54178193
2-[3-[3-amino-2-(aminomethyl)-2-methylpropyl]sulfanylpropylsulfanylmethyl]-2-methylpropane-1,3-diamine
CID 101343383
1-butylsulfanylbutane;hydroiodide
CID 160789075
CID 88794374
CID 88794374
1-heptylsulfanyl-2-methylpropan-2-amine
CID 66228782
N-(2-butylsulfanylethyl)-2-methylpropan-2-amine
CID 61386344
2-methyl-2-(methylamino)-3-pentylsulfanylpropan-1-ol
CID 107764652
1-hexylsulfanyltetradecane
CID 87077491
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-tetracosylsulfanyltetracosane
CID 14647813
1-octadecylsulfanyloctacosane
CID 87077538
1-dodecylsulfanylicosane
CID 87077505

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane?
The IUPAC name of 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane (CID 11602473) is 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane.
What is the SMILES notation for 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane?
The canonical SMILES for 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane is CCCCSCC(C)(CSCCCC)CSCCCC.
What is the InChIKey of 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane?
The InChIKey is YHAWIKKNEZRUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36S3/c1-5-8-11-18-14-17(4,15-19-12-9-6-2)16-20-13-10-7-3/h5-16H2,1-4H3.
What are the key properties of 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane?
1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane has a molecular weight of 336.68 g/mol, XLogP of 6.59, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane is sourced from PubChem (CID 11602473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).