(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol

C16H18Cl2OS — CID 90982947

IUPAC(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol
SMILESCCCC1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1S2
InChIInChI=1S/C16H18Cl2OS/c1-2-3-11-12(7-10-8-15(19)16(11)20-10)9-4-5-13(17)14(18)6-9/h4-6,10,15-16,19H,2-3,7-8H2,1H3/t10?,15?,16-/m0/s1
InChIKeyOIGYHBWOSQDHEV-XTQHVIMUSA-N
MW329.29 g/mol
LogP5.19
Rot. Bonds3

About (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol

(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 90982947) has the molecular formula C16H18Cl2OS and a molecular weight of 329.29 g/mol. Its IUPAC name is (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol
PubChem CID90982947
Molecular FormulaC16H18Cl2OS
Molecular Weight329.29 g/mol
Exact Mass328.05
IUPAC Name(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol
SMILESCCCC1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1S2
InChIInChI=1S/C16H18Cl2OS/c1-2-3-11-12(7-10-8-15(19)16(11)20-10)9-4-5-13(17)14(18)6-9/h4-6,10,15-16,19H,2-3,7-8H2,1H3/t10?,15?,16-/m0/s1
InChIKeyOIGYHBWOSQDHEV-XTQHVIMUSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.29
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol
CID 91049344
3-(3,4-dichlorophenyl)-4-(3-methoxyiminopropyl)-8-azabicyclo[3.2.1]oct-3-en-6-ol
CID 87885540
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87682045
methyl 3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 18446766
1-[(1R)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]propan-2-ol
CID 68640656
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-oxabicyclo[3.2.1]oct-3-en-6-ol
CID 87681461
2-(3,4-dichlorophenyl)-4-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114739556
(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683783
2-(3,4-dichlorophenyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741176
methyl 3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 12042402
methyl (1R,5S,7S)-3-(3,4-dichlorophenyl)-7-(methoxymethoxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10981919
5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole
CID 53321509

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol (CID 90982947) is (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol is CCCC1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1S2.
What is the InChIKey of (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is OIGYHBWOSQDHEV-XTQHVIMUSA-N. The full InChI is InChI=1S/C16H18Cl2OS/c1-2-3-11-12(7-10-8-15(19)16(11)20-10)9-4-5-13(17)14(18)6-9/h4-6,10,15-16,19H,2-3,7-8H2,1H3/t10?,15?,16-/m0/s1.
What are the key properties of (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
(5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 329.29 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,4-dichlorophenyl)-4-propyl-8-thiabicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 90982947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).