3-butylsulfanylbutanal

C8H16OS — CID 11423750

IUPAC3-butylsulfanylbutanal
SMILESCCCCSC(C)CC=O
InChIInChI=1S/C8H16OS/c1-3-4-7-10-8(2)5-6-9/h6,8H,3-5,7H2,1-2H3
InChIKeyDNALOADTLFAEHE-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds6

About 3-butylsulfanylbutanal

3-butylsulfanylbutanal (PubChem CID 11423750) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-butylsulfanylbutanal.

Molecular Properties

Compound Name3-butylsulfanylbutanal
PubChem CID11423750
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-butylsulfanylbutanal
SMILESCCCCSC(C)CC=O
InChIInChI=1S/C8H16OS/c1-3-4-7-10-8(2)5-6-9/h6,8H,3-5,7H2,1-2H3
InChIKeyDNALOADTLFAEHE-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-ylsulfanylbutane
CID 525455
(3S)-3-hydroxyheptanal
CID 15258469
2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656
3-hydroxyheptadecanal
CID 15268158
3-tert-butylsulfanylbutanal
CID 175493057
4-propan-2-ylsulfanylbutanal
CID 175545275
3-propan-2-yloxyheptanal
CID 90280852
2,3-bis(butylsulfanyl)propanal
CID 15211174
3-nonyldodecanal
CID 142613821
3-propylheptanal
CID 12639871
4-butylsulfanyl-N-propylpentan-2-amine
CID 64703228

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanylbutanal?
The IUPAC name of 3-butylsulfanylbutanal (CID 11423750) is 3-butylsulfanylbutanal.
What is the SMILES notation for 3-butylsulfanylbutanal?
The canonical SMILES for 3-butylsulfanylbutanal is CCCCSC(C)CC=O.
What is the InChIKey of 3-butylsulfanylbutanal?
The InChIKey is DNALOADTLFAEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-3-4-7-10-8(2)5-6-9/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 3-butylsulfanylbutanal?
3-butylsulfanylbutanal has a molecular weight of 160.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylbutanal is sourced from PubChem (CID 11423750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).