4-[(2-methylpentylamino)methyl]thian-4-ol

C12H25NOS — CID 115904288

IUPAC4-[(2-methylpentylamino)methyl]thian-4-ol
SMILESCCCC(C)CNCC1(O)CCSCC1
InChIInChI=1S/C12H25NOS/c1-3-4-11(2)9-13-10-12(14)5-7-15-8-6-12/h11,13-14H,3-10H2,1-2H3
InChIKeyJVRRVHOBOKMLST-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.27
Rot. Bonds6

About 4-[(2-methylpentylamino)methyl]thian-4-ol

4-[(2-methylpentylamino)methyl]thian-4-ol (PubChem CID 115904288) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-[(2-methylpentylamino)methyl]thian-4-ol.

Molecular Properties

Compound Name4-[(2-methylpentylamino)methyl]thian-4-ol
PubChem CID115904288
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-[(2-methylpentylamino)methyl]thian-4-ol
SMILESCCCC(C)CNCC1(O)CCSCC1
InChIInChI=1S/C12H25NOS/c1-3-4-11(2)9-13-10-12(14)5-7-15-8-6-12/h11,13-14H,3-10H2,1-2H3
InChIKeyJVRRVHOBOKMLST-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methylpentylamino)methyl]thian-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,4,4-Trifluorobutan-2-ylamino)methyl]thian-4-ol
CID 112324477
4-(Ethylaminomethyl)-1,1-dioxothian-4-ol
CID 62773528
4-(Ethylsulfanylmethyl)piperidin-4-ol
CID 81043076
3-(Methylaminomethyl)thian-3-ol
CID 84731511
4-[(Methylamino)methyl]thian-4-ol
CID 84731512
4-[(Propan-2-ylamino)methyl]thian-4-ol
CID 115885182
4-[2-(Methylsulfanyl)ethyl]piperidin-4-ol
CID 165780650
4-(Butylsulfanylmethyl)piperidin-4-ol;hydrochloride
CID 175404695
4-(2-Methylsulfanylethyl)piperidin-4-ol;hydrochloride
CID 177053221
1-Oxo-4-[(propan-2-ylamino)methyl]thian-4-ol
CID 177955244
4-(Ethylaminomethyl)-1-oxothian-4-ol
CID 177955344
Ethane;4-(ethylaminomethyl)-1-oxothian-4-ol
CID 177955369

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpentylamino)methyl]thian-4-ol?
The IUPAC name of 4-[(2-methylpentylamino)methyl]thian-4-ol (CID 115904288) is 4-[(2-methylpentylamino)methyl]thian-4-ol.
What is the SMILES notation for 4-[(2-methylpentylamino)methyl]thian-4-ol?
The canonical SMILES for 4-[(2-methylpentylamino)methyl]thian-4-ol is CCCC(C)CNCC1(O)CCSCC1.
What is the InChIKey of 4-[(2-methylpentylamino)methyl]thian-4-ol?
The InChIKey is JVRRVHOBOKMLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-4-11(2)9-13-10-12(14)5-7-15-8-6-12/h11,13-14H,3-10H2,1-2H3.
What are the key properties of 4-[(2-methylpentylamino)methyl]thian-4-ol?
4-[(2-methylpentylamino)methyl]thian-4-ol has a molecular weight of 231.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpentylamino)methyl]thian-4-ol is sourced from PubChem (CID 115904288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).