4-[(propan-2-ylamino)methyl]thian-4-ol

C9H19NOS — CID 115885182

IUPAC4-[(propan-2-ylamino)methyl]thian-4-ol
SMILESCC(C)NCC1(O)CCSCC1
InChIInChI=1S/C9H19NOS/c1-8(2)10-7-9(11)3-5-12-6-4-9/h8,10-11H,3-7H2,1-2H3
InChIKeyINQHVZPGXXHITH-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.24
Rot. Bonds3

About 4-[(propan-2-ylamino)methyl]thian-4-ol

4-[(propan-2-ylamino)methyl]thian-4-ol (PubChem CID 115885182) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]thian-4-ol.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]thian-4-ol
PubChem CID115885182
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name4-[(propan-2-ylamino)methyl]thian-4-ol
SMILESCC(C)NCC1(O)CCSCC1
InChIInChI=1S/C9H19NOS/c1-8(2)10-7-9(11)3-5-12-6-4-9/h8,10-11H,3-7H2,1-2H3
InChIKeyINQHVZPGXXHITH-UHFFFAOYSA-N
XLogP1.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]thian-4-ol?
The IUPAC name of 4-[(propan-2-ylamino)methyl]thian-4-ol (CID 115885182) is 4-[(propan-2-ylamino)methyl]thian-4-ol.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]thian-4-ol?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]thian-4-ol is CC(C)NCC1(O)CCSCC1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]thian-4-ol?
The InChIKey is INQHVZPGXXHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-8(2)10-7-9(11)3-5-12-6-4-9/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 4-[(propan-2-ylamino)methyl]thian-4-ol?
4-[(propan-2-ylamino)methyl]thian-4-ol has a molecular weight of 189.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]thian-4-ol is sourced from PubChem (CID 115885182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).