4-butoxybutane-2-thione

C8H16OS — CID 157473221

IUPAC4-butoxybutane-2-thione
SMILESCCCCOCCC(C)=S
InChIInChI=1S/C8H16OS/c1-3-4-6-9-7-5-8(2)10/h3-7H2,1-2H3
InChIKeyBVHASDDIBGJAQO-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.58
Rot. Bonds6

About 4-butoxybutane-2-thione

4-butoxybutane-2-thione (PubChem CID 157473221) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 4-butoxybutane-2-thione.

Molecular Properties

Compound Name4-butoxybutane-2-thione
PubChem CID157473221
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name4-butoxybutane-2-thione
SMILESCCCCOCCC(C)=S
InChIInChI=1S/C8H16OS/c1-3-4-6-9-7-5-8(2)10/h3-7H2,1-2H3
InChIKeyBVHASDDIBGJAQO-UHFFFAOYSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butoxybutane;propan-2-one
CID 18424800
acetic acid;1-butoxybutane
CID 22256220
2-butoxyethanethioamide
CID 43267695
3-hexoxypropanethioamide
CID 29002450
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
2-butoxyethanol
CID 8133
butan-1-ol;1-butoxybutane
CID 19700093
2-butoxy-N-[2-(3-methylbut-3-enoxy)ethyl]ethanamine
CID 114470898
3-butoxypropanamide;ethane
CID 176554640
11-butoxyundecan-2-one
CID 175547866

Frequently Asked Questions

What is the IUPAC name of 4-butoxybutane-2-thione?
The IUPAC name of 4-butoxybutane-2-thione (CID 157473221) is 4-butoxybutane-2-thione.
What is the SMILES notation for 4-butoxybutane-2-thione?
The canonical SMILES for 4-butoxybutane-2-thione is CCCCOCCC(C)=S.
What is the InChIKey of 4-butoxybutane-2-thione?
The InChIKey is BVHASDDIBGJAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-4-6-9-7-5-8(2)10/h3-7H2,1-2H3.
What are the key properties of 4-butoxybutane-2-thione?
4-butoxybutane-2-thione has a molecular weight of 160.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybutane-2-thione is sourced from PubChem (CID 157473221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).