(1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol

C16H25NO3S — CID 99702550

IUPAC(1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol
SMILESC[C@@H](C[C@H](O)c1cccs1)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-12(11-14(18)15-3-2-10-21-15)17-13-4-6-16(7-5-13)19-8-9-20-16/h2-3,10,12-14,17-18H,4-9,11H2,1H3/t12-,14-/m0/s1
InChIKeyHRHYKHSWBJHWIQ-JSGCOSHPSA-N
MW311.45 g/mol
LogP2.84
Rot. Bonds5

About (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol

(1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol (PubChem CID 99702550) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol
PubChem CID99702550
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol
SMILESC[C@@H](C[C@H](O)c1cccs1)NC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-12(11-14(18)15-3-2-10-21-15)17-13-4-6-16(7-5-13)19-8-9-20-16/h2-3,10,12-14,17-18H,4-9,11H2,1H3/t12-,14-/m0/s1
InChIKeyHRHYKHSWBJHWIQ-JSGCOSHPSA-N
XLogP2.84
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol?
The IUPAC name of (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol (CID 99702550) is (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol?
The canonical SMILES for (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol is C[C@@H](C[C@H](O)c1cccs1)NC1CCC2(CC1)OCCO2.
What is the InChIKey of (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol?
The InChIKey is HRHYKHSWBJHWIQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12(11-14(18)15-3-2-10-21-15)17-13-4-6-16(7-5-13)19-8-9-20-16/h2-3,10,12-14,17-18H,4-9,11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol?
(1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 99702550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).