1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol

C15H21FOS — CID 105377602

IUPAC1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
SMILESCc1ccc(F)cc1CC(O)CC1CCSCC1
InChIInChI=1S/C15H21FOS/c1-11-2-3-14(16)9-13(11)10-15(17)8-12-4-6-18-7-5-12/h2-3,9,12,15,17H,4-8,10H2,1H3
InChIKeyNDGHZXAYPCGGQN-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.57
Rot. Bonds4

About 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol

1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol (PubChem CID 105377602) has the molecular formula C15H21FOS and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
PubChem CID105377602
Molecular FormulaC15H21FOS
Molecular Weight268.40 g/mol
Exact Mass268.13
IUPAC Name1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
SMILESCc1ccc(F)cc1CC(O)CC1CCSCC1
InChIInChI=1S/C15H21FOS/c1-11-2-3-14(16)9-13(11)10-15(17)8-12-4-6-18-7-5-12/h2-3,9,12,15,17H,4-8,10H2,1H3
InChIKeyNDGHZXAYPCGGQN-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
CID 105131232
1-(2,3-difluoro-4-methylphenyl)-2-(thian-4-yl)ethanol
CID 107516261
3-cyclopropyl-1-(5-fluoro-2-methylphenyl)butan-2-amine
CID 105377154
1-(5-chloro-2-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105089308
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105377161
2-(5-fluoro-2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 105373529
1-(3-fluoro-4-methoxyphenyl)-3-(thian-4-yl)propan-2-ol
CID 105084457
2-cyclopentyl-1-(5-fluoro-2-methylphenyl)ethanol
CID 62608273
1-(2,3-dichlorophenyl)-3-(thian-4-yl)propan-2-ol
CID 107312531
1-(2-chloro-5-fluorophenyl)-3-cycloheptylpropan-2-ol
CID 102623074
1-cyclohexyl-3-(5-fluoro-2-methylphenyl)propan-2-amine
CID 105377006
N-ethyl-1-(5-fluoro-2-methylphenyl)-2-(thian-4-yl)ethanamine
CID 105142551

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol (CID 105377602) is 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol is Cc1ccc(F)cc1CC(O)CC1CCSCC1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol?
The InChIKey is NDGHZXAYPCGGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FOS/c1-11-2-3-14(16)9-13(11)10-15(17)8-12-4-6-18-7-5-12/h2-3,9,12,15,17H,4-8,10H2,1H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol?
1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol has a molecular weight of 268.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol is sourced from PubChem (CID 105377602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).