2-methyl-1-(thian-4-ylmethylamino)butan-2-ol

C11H23NOS — CID 114493697

IUPAC2-methyl-1-(thian-4-ylmethylamino)butan-2-ol
SMILESCCC(C)(O)CNCC1CCSCC1
InChIInChI=1S/C11H23NOS/c1-3-11(2,13)9-12-8-10-4-6-14-7-5-10/h10,12-13H,3-9H2,1-2H3
InChIKeyCKWYCSUYRRVRLX-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.88
Rot. Bonds5

About 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol

2-methyl-1-(thian-4-ylmethylamino)butan-2-ol (PubChem CID 114493697) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(thian-4-ylmethylamino)butan-2-ol
PubChem CID114493697
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2-methyl-1-(thian-4-ylmethylamino)butan-2-ol
SMILESCCC(C)(O)CNCC1CCSCC1
InChIInChI=1S/C11H23NOS/c1-3-11(2,13)9-12-8-10-4-6-14-7-5-10/h10,12-13H,3-9H2,1-2H3
InChIKeyCKWYCSUYRRVRLX-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.88
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-(Ethylaminomethyl)-1,1-dioxothian-4-ol
CID 62773528
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
4-(2-Methylsulfanylethyl)piperidin-4-ol;hydrochloride
CID 177053221
Ethane;4-(methylaminomethyl)-1-oxothian-4-ol
CID 177955121
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 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol?
The IUPAC name of 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol (CID 114493697) is 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol.
What is the SMILES notation for 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol?
The canonical SMILES for 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol is CCC(C)(O)CNCC1CCSCC1.
What is the InChIKey of 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol?
The InChIKey is CKWYCSUYRRVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-3-11(2,13)9-12-8-10-4-6-14-7-5-10/h10,12-13H,3-9H2,1-2H3.
What are the key properties of 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol?
2-methyl-1-(thian-4-ylmethylamino)butan-2-ol has a molecular weight of 217.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thian-4-ylmethylamino)butan-2-ol is sourced from PubChem (CID 114493697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).