1-butan-2-ylsulfanylbutane

C8H18S — CID 525455

IUPAC1-butan-2-ylsulfanylbutane
SMILESCCCCSC(C)CC
InChIInChI=1S/C8H18S/c1-4-6-7-9-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyJEJBXIHZMUVILV-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.32
Rot. Bonds5

About 1-butan-2-ylsulfanylbutane

1-butan-2-ylsulfanylbutane (PubChem CID 525455) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is 1-butan-2-ylsulfanylbutane.

Molecular Properties

Compound Name1-butan-2-ylsulfanylbutane
PubChem CID525455
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Name1-butan-2-ylsulfanylbutane
SMILESCCCCSC(C)CC
InChIInChI=1S/C8H18S/c1-4-6-7-9-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyJEJBXIHZMUVILV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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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Related Compounds

2-butan-2-ylsulfanyl-3-butylsulfanylbutane
CID 173286004
4-butan-2-ylsulfanyl-N-propan-2-ylbutan-1-amine
CID 62576521
N-(2-butan-2-ylsulfanylethyl)pentan-1-amine
CID 62576318
tris(4-butan-2-ylsulfanylbutyl) borate
CID 139922477
3-butylsulfanylbutanal
CID 11423750
N-(2-butan-2-ylsulfanylethyl)propan-1-amine
CID 61385679
4-butan-2-ylsulfanyl-N-(2-methylpropyl)butan-1-amine
CID 62576731
6-butan-2-ylsulfanyl-N-ethylhexan-3-amine
CID 106808180
2-ethylsulfanylbutane
CID 521270
1-butylsulfanylpropan-1-amine
CID 22096872
2-(propylsulfanylmethylsulfanyl)butane
CID 525451
2-butan-2-ylsulfanylethyl(chloro)phosphane
CID 174264875

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanylbutane?
The IUPAC name of 1-butan-2-ylsulfanylbutane (CID 525455) is 1-butan-2-ylsulfanylbutane.
What is the SMILES notation for 1-butan-2-ylsulfanylbutane?
The canonical SMILES for 1-butan-2-ylsulfanylbutane is CCCCSC(C)CC.
What is the InChIKey of 1-butan-2-ylsulfanylbutane?
The InChIKey is JEJBXIHZMUVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-4-6-7-9-8(3)5-2/h8H,4-7H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanylbutane?
1-butan-2-ylsulfanylbutane has a molecular weight of 146.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanylbutane is sourced from PubChem (CID 525455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).