3-pent-4-ynylsulfanylbutan-1-ol

C9H16OS — CID 115871072

IUPAC3-pent-4-ynylsulfanylbutan-1-ol
SMILESC#CCCCSC(C)CCO
InChIInChI=1S/C9H16OS/c1-3-4-5-8-11-9(2)6-7-10/h1,9-10H,4-8H2,2H3
InChIKeyLMNSLGUTLMBKEK-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.90
Rot. Bonds6

About 3-pent-4-ynylsulfanylbutan-1-ol

3-pent-4-ynylsulfanylbutan-1-ol (PubChem CID 115871072) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-pent-4-ynylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-pent-4-ynylsulfanylbutan-1-ol
PubChem CID115871072
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-pent-4-ynylsulfanylbutan-1-ol
SMILESC#CCCCSC(C)CCO
InChIInChI=1S/C9H16OS/c1-3-4-5-8-11-9(2)6-7-10/h1,9-10H,4-8H2,2H3
InChIKeyLMNSLGUTLMBKEK-UHFFFAOYSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybutan-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712656
3-[4-(methylamino)hexylsulfanyl]butan-1-ol
CID 106808476
3-(pent-4-ynylamino)butan-1-ol
CID 115977666
lithium;hydride;pent-4-yn-1-ol
CID 173248193
3-[5-(propylamino)hexylsulfanyl]butan-1-ol
CID 66137562
3-[2-(ethylamino)ethylsulfanyl]butan-1-ol
CID 66135947
3-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butan-1-ol
CID 104565085
3-(3-methoxy-3-methylbutyl)sulfanylbutan-1-ol
CID 103034816
2-amino-4-(4-hydroxybutan-2-ylsulfanyl)butanoic acid
CID 66139313
non-8-yn-2-ol
CID 11275050
dodec-11-yn-2-ol
CID 14044485
5-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 66138640

Frequently Asked Questions

What is the IUPAC name of 3-pent-4-ynylsulfanylbutan-1-ol?
The IUPAC name of 3-pent-4-ynylsulfanylbutan-1-ol (CID 115871072) is 3-pent-4-ynylsulfanylbutan-1-ol.
What is the SMILES notation for 3-pent-4-ynylsulfanylbutan-1-ol?
The canonical SMILES for 3-pent-4-ynylsulfanylbutan-1-ol is C#CCCCSC(C)CCO.
What is the InChIKey of 3-pent-4-ynylsulfanylbutan-1-ol?
The InChIKey is LMNSLGUTLMBKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-5-8-11-9(2)6-7-10/h1,9-10H,4-8H2,2H3.
What are the key properties of 3-pent-4-ynylsulfanylbutan-1-ol?
3-pent-4-ynylsulfanylbutan-1-ol has a molecular weight of 172.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-ynylsulfanylbutan-1-ol is sourced from PubChem (CID 115871072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).