1-butylsulfanyl-3,7-dimethyloctane

C14H30S — CID 19076955

IUPAC1-butylsulfanyl-3,7-dimethyloctane
SMILESCCCCSCCC(C)CCCC(C)C
InChIInChI=1S/C14H30S/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyIOUUQLMCHHUKHR-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.37
Rot. Bonds10

About 1-butylsulfanyl-3,7-dimethyloctane

1-butylsulfanyl-3,7-dimethyloctane (PubChem CID 19076955) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 1-butylsulfanyl-3,7-dimethyloctane.

Molecular Properties

Compound Name1-butylsulfanyl-3,7-dimethyloctane
PubChem CID19076955
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name1-butylsulfanyl-3,7-dimethyloctane
SMILESCCCCSCCC(C)CCCC(C)C
InChIInChI=1S/C14H30S/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyIOUUQLMCHHUKHR-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butylsulfanyl-3,7-dimethyloctane?
The IUPAC name of 1-butylsulfanyl-3,7-dimethyloctane (CID 19076955) is 1-butylsulfanyl-3,7-dimethyloctane.
What is the SMILES notation for 1-butylsulfanyl-3,7-dimethyloctane?
The canonical SMILES for 1-butylsulfanyl-3,7-dimethyloctane is CCCCSCCC(C)CCCC(C)C.
What is the InChIKey of 1-butylsulfanyl-3,7-dimethyloctane?
The InChIKey is IOUUQLMCHHUKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-5-6-11-15-12-10-14(4)9-7-8-13(2)3/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-butylsulfanyl-3,7-dimethyloctane?
1-butylsulfanyl-3,7-dimethyloctane has a molecular weight of 230.46 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3,7-dimethyloctane is sourced from PubChem (CID 19076955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).