3-methyl-1-propylsulfanylbutane

C8H18S — CID 525509

IUPAC3-methyl-1-propylsulfanylbutane
SMILESCCCSCCC(C)C
InChIInChI=1S/C8H18S/c1-4-6-9-7-5-8(2)3/h8H,4-7H2,1-3H3
InChIKeyNZPWRMRDLFXMPA-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.18
Rot. Bonds5

About 3-methyl-1-propylsulfanylbutane

3-methyl-1-propylsulfanylbutane (PubChem CID 525509) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 3-methyl-1-propylsulfanylbutane.

Molecular Properties

Compound Name3-methyl-1-propylsulfanylbutane
PubChem CID525509
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name3-methyl-1-propylsulfanylbutane
SMILESCCCSCCC(C)C
InChIInChI=1S/C8H18S/c1-4-6-9-7-5-8(2)3/h8H,4-7H2,1-3H3
InChIKeyNZPWRMRDLFXMPA-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.18
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 3-methyl-1-propylsulfanylbutane?
The IUPAC name of 3-methyl-1-propylsulfanylbutane (CID 525509) is 3-methyl-1-propylsulfanylbutane.
What is the SMILES notation for 3-methyl-1-propylsulfanylbutane?
The canonical SMILES for 3-methyl-1-propylsulfanylbutane is CCCSCCC(C)C.
What is the InChIKey of 3-methyl-1-propylsulfanylbutane?
The InChIKey is NZPWRMRDLFXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-4-6-9-7-5-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyl-1-propylsulfanylbutane?
3-methyl-1-propylsulfanylbutane has a molecular weight of 146.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propylsulfanylbutane is sourced from PubChem (CID 525509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).