2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol

C9H18F3NOS — CID 115722551

IUPAC2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
SMILESCSC(CO)C(C)NC(C)CC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-6(4-9(10,11)12)13-7(2)8(5-14)15-3/h6-8,13-14H,4-5H2,1-3H3
InChIKeySMNGKDDPNFKUMC-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.03
Rot. Bonds6

About 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol

2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol (PubChem CID 115722551) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
PubChem CID115722551
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol
SMILESCSC(CO)C(C)NC(C)CC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-6(4-9(10,11)12)13-7(2)8(5-14)15-3/h6-8,13-14H,4-5H2,1-3H3
InChIKeySMNGKDDPNFKUMC-UHFFFAOYSA-N
XLogP2.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-3-[[(2R)-5-(triethyl-lambda4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol
CID 166930499
4-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 61044752
3-(3-Amino-1,1,1-trifluorobutan-2-yl)sulfanylbutan-1-ol
CID 66136959
2,2-Difluoro-3-[(2-methylthiolan-3-yl)amino]propan-1-ol
CID 102673317
3-(2-Ethylsulfanylethylamino)-2,2-difluoropropan-1-ol
CID 102673318
5-Methylsulfanyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 103090139
2,2-Difluoro-3-(thian-4-ylamino)propan-1-ol
CID 104857750
2,2-Difluoro-3-(thiolan-3-ylamino)propan-1-ol
CID 104860568
2,2-Difluoro-3-(thian-3-ylamino)propan-1-ol
CID 104860597
3-(1-Ethylsulfonylpropan-2-ylamino)-2,2-difluoropropan-1-ol
CID 104860639
3-(3-Ethylsulfanylpropylamino)-2,2-difluoropropan-1-ol
CID 104862608
3-[2-(6,6,6-Trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol
CID 104924803

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol (CID 115722551) is 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol is CSC(CO)C(C)NC(C)CC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol?
The InChIKey is SMNGKDDPNFKUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-6(4-9(10,11)12)13-7(2)8(5-14)15-3/h6-8,13-14H,4-5H2,1-3H3.
What are the key properties of 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol?
2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol has a molecular weight of 245.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(4,4,4-trifluorobutan-2-ylamino)butan-1-ol is sourced from PubChem (CID 115722551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).