(5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene

C24H41FS — CID 166922161

IUPAC(5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C(C)SCC1=C[C@](C)([C@@H](C)CC)CC(CC(CCC)CCC(C)F)=C1
InChIInChI=1S/C24H41FS/c1-8-10-21(12-11-20(6)25)13-22-14-23(17-26-18(3)4)16-24(7,15-22)19(5)9-2/h14,16,19-21H,3,8-13,15,17H2,1-2,4-7H3/t19-,20?,21?,24+/m0/s1
InChIKeyQUSVLQTVXABXNA-HBAFJKCOSA-N
MW380.66 g/mol
LogP8.51
Rot. Bonds12

About (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene

(5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 166922161) has the molecular formula C24H41FS and a molecular weight of 380.66 g/mol. Its IUPAC name is (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID166922161
Molecular FormulaC24H41FS
Molecular Weight380.66 g/mol
Exact Mass380.29
IUPAC Name(5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C(C)SCC1=C[C@](C)([C@@H](C)CC)CC(CC(CCC)CCC(C)F)=C1
InChIInChI=1S/C24H41FS/c1-8-10-21(12-11-20(6)25)13-22-14-23(17-26-18(3)4)16-24(7,15-22)19(5)9-2/h14,16,19-21H,3,8-13,15,17H2,1-2,4-7H3/t19-,20?,21?,24+/m0/s1
InChIKeyQUSVLQTVXABXNA-HBAFJKCOSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene (CID 166922161) is (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene is C=C(C)SCC1=C[C@](C)([C@@H](C)CC)CC(CC(CCC)CCC(C)F)=C1.
What is the InChIKey of (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is QUSVLQTVXABXNA-HBAFJKCOSA-N. The full InChI is InChI=1S/C24H41FS/c1-8-10-21(12-11-20(6)25)13-22-14-23(17-26-18(3)4)16-24(7,15-22)19(5)9-2/h14,16,19-21H,3,8-13,15,17H2,1-2,4-7H3/t19-,20?,21?,24+/m0/s1.
What are the key properties of (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene?
(5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 380.66 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-butan-2-yl]-1-[(2R)-5-fluoro-2-propylhexyl]-5-methyl-3-(prop-1-en-2-ylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 166922161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).