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

C12H25NOS — CID 115722101

IUPAC4-[(hexan-2-ylamino)methyl]thian-4-ol
SMILESCCCCC(C)NCC1(O)CCSCC1
InChIInChI=1S/C12H25NOS/c1-3-4-5-11(2)13-10-12(14)6-8-15-9-7-12/h11,13-14H,3-10H2,1-2H3
InChIKeyJEXUIWNJXUNEML-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.41
Rot. Bonds6

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

4-[(hexan-2-ylamino)methyl]thian-4-ol (PubChem CID 115722101) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-[(hexan-2-ylamino)methyl]thian-4-ol.

Molecular Properties

Compound Name4-[(hexan-2-ylamino)methyl]thian-4-ol
PubChem CID115722101
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-[(hexan-2-ylamino)methyl]thian-4-ol
SMILESCCCCC(C)NCC1(O)CCSCC1
InChIInChI=1S/C12H25NOS/c1-3-4-5-11(2)13-10-12(14)6-8-15-9-7-12/h11,13-14H,3-10H2,1-2H3
InChIKeyJEXUIWNJXUNEML-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4,4,4-Trifluorobutan-2-ylamino)methyl]thian-4-ol
CID 112324477
4-(Ethylsulfanylmethyl)piperidin-4-ol
CID 81043076
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
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
3-[(Propan-2-ylamino)methyl]thian-3-ol
CID 177955386
S-[[(2R,5R)-5-hydroxy-5-methylpiperidin-2-yl]methyl] ethanethioate
CID 178107461
3-[(Thian-4-ylamino)methyl]pentan-3-ol
CID 62060187

Frequently Asked Questions

What is the IUPAC name of 4-[(hexan-2-ylamino)methyl]thian-4-ol?
The IUPAC name of 4-[(hexan-2-ylamino)methyl]thian-4-ol (CID 115722101) is 4-[(hexan-2-ylamino)methyl]thian-4-ol.
What is the SMILES notation for 4-[(hexan-2-ylamino)methyl]thian-4-ol?
The canonical SMILES for 4-[(hexan-2-ylamino)methyl]thian-4-ol is CCCCC(C)NCC1(O)CCSCC1.
What is the InChIKey of 4-[(hexan-2-ylamino)methyl]thian-4-ol?
The InChIKey is JEXUIWNJXUNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-4-5-11(2)13-10-12(14)6-8-15-9-7-12/h11,13-14H,3-10H2,1-2H3.
What are the key properties of 4-[(hexan-2-ylamino)methyl]thian-4-ol?
4-[(hexan-2-ylamino)methyl]thian-4-ol has a molecular weight of 231.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hexan-2-ylamino)methyl]thian-4-ol is sourced from PubChem (CID 115722101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).