3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol

C12H25NOS2 — CID 115726334

IUPAC3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol
SMILESCC(CSC(C)(C)C)NCC1(O)CCSC1
InChIInChI=1S/C12H25NOS2/c1-10(7-16-11(2,3)4)13-8-12(14)5-6-15-9-12/h10,13-14H,5-9H2,1-4H3
InChIKeyWTYLPAUVFUWWLI-UHFFFAOYSA-N
MW263.47 g/mol
LogP2.36
Rot. Bonds5

About 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol

3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol (PubChem CID 115726334) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol
PubChem CID115726334
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol
SMILESCC(CSC(C)(C)C)NCC1(O)CCSC1
InChIInChI=1S/C12H25NOS2/c1-10(7-16-11(2,3)4)13-8-12(14)5-6-15-9-12/h10,13-14H,5-9H2,1-4H3
InChIKeyWTYLPAUVFUWWLI-UHFFFAOYSA-N
XLogP2.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol?
The IUPAC name of 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol (CID 115726334) is 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol?
The canonical SMILES for 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol is CC(CSC(C)(C)C)NCC1(O)CCSC1.
What is the InChIKey of 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol?
The InChIKey is WTYLPAUVFUWWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-10(7-16-11(2,3)4)13-8-12(14)5-6-15-9-12/h10,13-14H,5-9H2,1-4H3.
What are the key properties of 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol?
3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol has a molecular weight of 263.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylsulfanylpropan-2-ylamino)methyl]thiolan-3-ol is sourced from PubChem (CID 115726334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).